(2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid

C56H74F2N8O12S — CID 135370294

About (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid

(2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (PubChem CID 135370294) has the molecular formula C56H74F2N8O12S and a molecular weight of 1121.31 g/mol. Its IUPAC name is (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• PubChem CID: 135370294
• Molecular Formula: C56H74F2N8O12S
• Molecular Weight: 1121.31 g/mol
• Exact Mass: 1120.51
• IUPAC Name: (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CSCCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C56H74F2N8O12S/c1-35(2)51(63-45(68)16-11-8-12-27-65-47(70)20-21-48(65)71)54(76)61-36(3)53(75)60-25-13-28-66(49(72)34-79-29-24-44(67)59-26-23-46(69)62-42(55(77)78)19-22-50(73)74)52(56(4,5)6)43-30-38(40-31-39(57)17-18-41(40)58)33-64(43)32-37-14-9-7-10-15-37/h7,9-10,14-15,17-18,20-21,30-31,33,35-36,42,51-52H,8,11-13,16,19,22-29,32,34H2,1-6H3,(H,59,67)(H,60,75)(H,61,76)(H,62,69)(H,63,68)(H,73,74)(H,77,78)/t36-,42-,51-,52-/m0/s1
• InChIKey: OFJLODQLMRHHFW-RSRAPLSPSA-N
• XLogP: 5.10
• TPSA: 282.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1121.31
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (CID 135370294) is (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CSCCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The InChIKey is OFJLODQLMRHHFW-RSRAPLSPSA-N. The full InChI is InChI=1S/C56H74F2N8O12S/c1-35(2)51(63-45(68)16-11-8-12-27-65-47(70)20-21-48(65)71)54(76)61-36(3)53(75)60-25-13-28-66(49(72)34-79-29-24-44(67)59-26-23-46(69)62-42(55(77)78)19-22-50(73)74)52(56(4,5)6)43-30-38(40-31-39(57)17-18-41(40)58)33-64(43)32-37-14-9-7-10-15-37/h7,9-10,14-15,17-18,20-21,30-31,33,35-36,42,51-52H,8,11-13,16,19,22-29,32,34H2,1-6H3,(H,59,67)(H,60,75)(H,61,76)(H,62,69)(H,63,68)(H,73,74)(H,77,78)/t36-,42-,51-,52-/m0/s1.

What are the key properties of (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

(2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid has a molecular weight of 1121.31 g/mol, XLogP of 5.10, 33 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 135370294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).