WV88DU3Mux

HCID 9848628

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Basic information

CAS: 192756-07-3
Standard SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
InChIKey: CUVNEENHHCPUBW-SZMVWBNQSA-N
Molecular formula: C24H25N5O7
Average molar mass: 495.5 g/mol
Monoisotopic mass: 495.17539815

Names & identifiers

Preferred name: WV88DU3Mux
IUPAC: (3S)-3-[[(4S,7S)-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

Names & synonyms

VRT-18858192756-07-3WV88DU3MUXVRT18858RU38384RU-38384UNII-WV88DU3MUXCHEMBL437105(3S)-3-((((1S,9S)-Octahydro-9-((1-isoquinolinylcarbonyl)amino)-6,10-dioxo-6H-pyridazino(1,2-a)(1,2)diazepin-1-yl)carbonyl)amino)-4-oxobutanoic acidButanoic acid, 3-((((1S,9S)-octahydro-9-((1-isoquinolinylcarbonyl)amino)-6,10-dioxo-6H-pyridazino(1,2-a)(1,2)diazepin-1-yl)carbonyl)amino)-4-oxo-, (3S)-(3S)-3-[[(4S,7S)-7-(Isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acidSCHEMBL646101

Show more names

orb1985196SCHEMBL30070800BDBM50199769AKOS040754371(S)-3-((1S,9S)-9-(Isoquinoline-1-carboxamido)-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxamido)-4-oxobutanoic acidT35073(S)-3-((1S,9S)-9-(isoquinoline-1-carboxamido)-6,10-dioxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxamido)-4-oxobutanoic acid(S)-3-((4S,7S)-7-(isoquinoline-1-carboxamido)-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-4-carboxamido)-4-oxobutanoic acid

Database identifiers

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 166 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 36
Formal charge: 0
Complexity: 911

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