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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

C39H51F2N7O9S — CID 121428680

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]-2-[(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)CC(SC[C@H](N)C(=O)O)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(34(52)21-49)14-11-28(42)36(53)45-13-12-44-33(51)18-46-32(50)17-31(38(56)57)58-22-29(43)37(54)55/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,51)(H,45,53)(H,46,50)(H,54,55)(H,56,57)/t28-,29-,31?,35-/m0/s1
InChIKeyLIQLXAIYSFIJOW-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]-2-[(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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (PubChem CID 121428680) 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]-2-[(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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
PubChem CID121428680
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]-2-[(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)CC(SC[C@H](N)C(=O)O)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(34(52)21-49)14-11-28(42)36(53)45-13-12-44-33(51)18-46-32(50)17-31(38(56)57)58-22-29(43)37(54)55/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,51)(H,45,53)(H,46,50)(H,54,55)(H,56,57)/t28-,29-,31?,35-/m0/s1
InChIKeyLIQLXAIYSFIJOW-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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid with MolForge

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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]-2-[(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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (CID 121428680) 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]-2-[(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]-2-[(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]-2-[(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)CC(SC[C@H](N)C(=O)O)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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
The InChIKey is LIQLXAIYSFIJOW-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(34(52)21-49)14-11-28(42)36(53)45-13-12-44-33(51)18-46-32(50)17-31(38(56)57)58-22-29(43)37(54)55/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,51)(H,45,53)(H,46,50)(H,54,55)(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]-2-[(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]-2-[(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]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 121428680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).