(2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid

C42H54F2N6O9S — CID 135140863

About (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid

(2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (PubChem CID 135140863) has the molecular formula C42H54F2N6O9S and a molecular weight of 856.99 g/mol. Its IUPAC name is (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• PubChem CID: 135140863
• Molecular Formula: C42H54F2N6O9S
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.36
• IUPAC Name: (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)CCC(N)=O)C(=O)CSCCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C42H54F2N6O9S/c1-42(2,3)40(33-22-28(30-23-29(43)10-11-31(30)44)25-49(33)24-27-8-5-4-6-9-27)50(20-7-18-46-35(52)14-13-34(45)51)38(55)26-60-21-17-36(53)47-19-16-37(54)48-32(41(58)59)12-15-39(56)57/h4-6,8-11,22-23,25,32,40H,7,12-21,24,26H2,1-3H3,(H2,45,51)(H,46,52)(H,47,53)(H,48,54)(H,56,57)(H,58,59)/t32-,40-/m0/s1
• InChIKey: XIYHCEGSOIIUIN-OUXKMDJLSA-N
• XLogP: 4.23
• TPSA: 230.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (CID 135140863) is (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)CCC(N)=O)C(=O)CSCCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The InChIKey is XIYHCEGSOIIUIN-OUXKMDJLSA-N. The full InChI is InChI=1S/C42H54F2N6O9S/c1-42(2,3)40(33-22-28(30-23-29(43)10-11-31(30)44)25-49(33)24-27-8-5-4-6-9-27)50(20-7-18-46-35(52)14-13-34(45)51)38(55)26-60-21-17-36(53)47-19-16-37(54)48-32(41(58)59)12-15-39(56)57/h4-6,8-11,22-23,25,32,40H,7,12-21,24,26H2,1-3H3,(H2,45,51)(H,46,52)(H,47,53)(H,48,54)(H,56,57)(H,58,59)/t32-,40-/m0/s1.

What are the key properties of (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

(2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid has a molecular weight of 856.99 g/mol, XLogP of 4.23, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 135140863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).