(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-(2-oxoethylidenecarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

cyclo(alanyl-leucyl-prolyl-glycyl)2 · (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]-N-[[ (1S)-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-((E)-2-oxoethylidenecarbamoyl)p yrrolidin-1-yl]pentan-2-yl]carbamoyl]ethyl]carbamoylmethyl]pyrrolidine -2-carboxamide

https://huagongshe.com/en/chemical/3083385

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-(2-oxoethylidenecarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide molecular structure

Identifiers & Physical Properties

CAS No.	143738-75-4
Molecular formula	C32H52N8O8
Average molar mass	676.8 g/mol
Monoisotopic mass	676.39081065 g/mol
SMILES	CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N=CC=O
InChIKey	AKHJRENTTNMUBB-BTNSXGMBSA-N
PubChem CID	3083385

Chemical & Physical Properties

XLogP	0.5
Topological polar surface area	230
Hydrogen bond donors	5
Hydrogen bond acceptors	9
Rotatable bonds	16
Heavy atoms	48
Formal charge	0
Complexity	1,240
Boiling point	1128.331±65.00 °C(Press: 760.00 Torr)(predicted)
Density	1.274±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted)
pKa (acidity coefficient)	13.082±0.70(predicted)