4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

C39H51F2N7O9S — CID 121428739

IUPAC4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C39H51F2N7O9S/c1-39(2,3)35(30-15-24(26-16-25(40)9-10-27(26)41)20-47(30)19-23-7-5-4-6-8-23)48(33(51)21-49)14-11-28(42)36(54)45-13-12-44-32(50)18-46-37(55)31(17-34(52)53)58-22-29(43)38(56)57/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,50)(H,45,54)(H,46,55)(H,52,53)(H,56,57)/t28-,29-,31?,35-/m0/s1
InChIKeyYMHPJOFBUCZVOC-YDHGZPPESA-N
MW831.94 g/mol
LogP1.44
Rot. Bonds22

About 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (PubChem CID 121428739) has the molecular formula C39H51F2N7O9S and a molecular weight of 831.94 g/mol. Its IUPAC name is 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
PubChem CID121428739
Molecular FormulaC39H51F2N7O9S
Molecular Weight831.94 g/mol
Exact Mass831.34
IUPAC Name4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C39H51F2N7O9S/c1-39(2,3)35(30-15-24(26-16-25(40)9-10-27(26)41)20-47(30)19-23-7-5-4-6-8-23)48(33(51)21-49)14-11-28(42)36(54)45-13-12-44-32(50)18-46-37(55)31(17-34(52)53)58-22-29(43)38(56)57/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,50)(H,45,54)(H,46,55)(H,52,53)(H,56,57)/t28-,29-,31?,35-/m0/s1
InChIKeyYMHPJOFBUCZVOC-YDHGZPPESA-N
XLogP1.44
TPSA259.41 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.94
LogP ≤ 51.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (CID 121428739) is 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO.
What is the InChIKey of 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
The InChIKey is YMHPJOFBUCZVOC-YDHGZPPESA-N. The full InChI is InChI=1S/C39H51F2N7O9S/c1-39(2,3)35(30-15-24(26-16-25(40)9-10-27(26)41)20-47(30)19-23-7-5-4-6-8-23)48(33(51)21-49)14-11-28(42)36(54)45-13-12-44-32(50)18-46-37(55)31(17-34(52)53)58-22-29(43)38(56)57/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,50)(H,45,54)(H,46,55)(H,52,53)(H,56,57)/t28-,29-,31?,35-/m0/s1.
What are the key properties of 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid has a molecular weight of 831.94 g/mol, XLogP of 1.44, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 121428739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).