(2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid

C59H80F2N6O12S — CID 159757928

About (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (PubChem CID 159757928) has the molecular formula C59H80F2N6O12S and a molecular weight of 1135.38 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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• PubChem CID: 159757928
• Molecular Formula: C59H80F2N6O12S
• Molecular Weight: 1135.38 g/mol
• Exact Mass: 1134.55
• IUPAC Name: (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• SMILES: CC1CC(=O)N(CCCCCC(=O)CC(C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CSCCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(C)C)C1=O
• InChI: InChI=1S/C59H80F2N6O12S/c1-37(2)44(33-43(68)18-12-9-14-28-67-52(72)30-38(3)57(67)77)56(76)63-39(4)49(69)19-13-15-27-66(53(73)36-80-29-25-50(70)62-26-24-51(71)64-47(58(78)79)22-23-54(74)75)55(59(5,6)7)48-31-41(45-32-42(60)20-21-46(45)61)35-65(48)34-40-16-10-8-11-17-40/h8,10-11,16-17,20-21,31-32,35,37-39,44,47,55H,9,12-15,18-19,22-30,33-34,36H2,1-7H3,(H,62,70)(H,63,76)(H,64,71)(H,74,75)(H,78,79)/t38?,39-,44?,47-,55-/m0/s1
• InChIKey: YELKJXLGEBLPJE-XZHFFHQPSA-N
• XLogP: 7.89
• TPSA: 258.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.38
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	5
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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (CID 159757928) is (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is CC1CC(=O)N(CCCCCC(=O)CC(C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CSCCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(C)C)C1=O.

What is the InChIKey of (2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The InChIKey is YELKJXLGEBLPJE-XZHFFHQPSA-N. The full InChI is InChI=1S/C59H80F2N6O12S/c1-37(2)44(33-43(68)18-12-9-14-28-67-52(72)30-38(3)57(67)77)56(76)63-39(4)49(69)19-13-15-27-66(53(73)36-80-29-25-50(70)62-26-24-51(71)64-47(58(78)79)22-23-54(74)75)55(59(5,6)7)48-31-41(45-32-42(60)20-21-46(45)61)35-65(48)34-40-16-10-8-11-17-40/h8,10-11,16-17,20-21,31-32,35,37-39,44,47,55H,9,12-15,18-19,22-30,33-34,36H2,1-7H3,(H,62,70)(H,63,76)(H,64,71)(H,74,75)(H,78,79)/t38?,39-,44?,47-,55-/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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid has a molecular weight of 1135.38 g/mol, XLogP of 7.89, 35 rotatable bonds, 5 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]-[(6S)-6-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-5-oxoheptyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 159757928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).