(2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid

C60H78F2N8O14S — CID 161225546

About (2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (PubChem CID 161225546) has the molecular formula C60H78F2N8O14S and a molecular weight of 1205.39 g/mol. Its IUPAC name is (2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• PubChem CID: 161225546
• Molecular Formula: C60H78F2N8O14S
• Molecular Weight: 1205.39 g/mol
• Exact Mass: 1204.53
• IUPAC Name: (2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)CCCCN(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/C60H78F2N8O14S/c1-37(30-48(72)38(2)65-51(75)17-10-7-12-27-69-53(77)21-22-54(69)78)58(82)67-45(33-49(63)73)47(71)16-11-13-28-70(55(79)36-85-29-25-50(74)64-26-24-52(76)66-44(59(83)84)20-23-56(80)81)57(60(3,4)5)46-31-40(42-32-41(61)18-19-43(42)62)35-68(46)34-39-14-8-6-9-15-39/h6,8-9,14-15,18-19,21-22,31-32,35,37-38,44-45,57H,7,10-13,16-17,20,23-30,33-34,36H2,1-5H3,(H2,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,82)(H,80,81)(H,83,84)/t37-,38+,44+,45+,57+/m1/s1
• InChIKey: UYBMBIKAVLPEAV-OJSPCCFZSA-N
• XLogP: 5.15
• TPSA: 330.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1205.39
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (CID 161225546) is (2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is C[C@H](CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)CCCCN(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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid?

The InChIKey is UYBMBIKAVLPEAV-OJSPCCFZSA-N. The full InChI is InChI=1S/C60H78F2N8O14S/c1-37(30-48(72)38(2)65-51(75)17-10-7-12-27-69-53(77)21-22-54(69)78)58(82)67-45(33-49(63)73)47(71)16-11-13-28-70(55(79)36-85-29-25-50(74)64-26-24-52(76)66-44(59(83)84)20-23-56(80)81)57(60(3,4)5)46-31-40(42-32-41(61)18-19-43(42)62)35-68(46)34-39-14-8-6-9-15-39/h6,8-9,14-15,18-19,21-22,31-32,35,37-38,44-45,57H,7,10-13,16-17,20,23-30,33-34,36H2,1-5H3,(H2,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,82)(H,80,81)(H,83,84)/t37-,38+,44+,45+,57+/m1/s1.

What are the key properties of (2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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 1205.39 g/mol, XLogP of 5.15, 38 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(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 161225546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).