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

C63H89AlF2N8O12S — CID 149062500

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

(2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 149062500) has the molecular formula C63H89AlF2N8O12S and a molecular weight of 1247.49 g/mol. Its IUPAC name is (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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: (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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: 149062500
• Molecular Formula: C63H89AlF2N8O12S
• Molecular Weight: 1247.49 g/mol
• Exact Mass: 1246.61
• IUPAC Name: (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
• SMILES: CCC(CC)(C1CC(=O)N(CCCCCC(=O)N[C@H](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](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(C)C)C1=O)[Al]1CC1
• InChI: InChI=1S/C61H85F2N8O12S.C2H4.Al/c1-9-41(10-2)45-34-52(75)71(59(45)81)29-16-12-15-20-50(73)68-55(38(3)4)58(80)66-39(5)57(79)65-27-17-30-70(53(76)37-84-31-26-49(72)64-28-25-51(74)67-47(60(82)83)23-24-54(77)78)56(61(6,7)8)48-32-42(44-33-43(62)21-22-46(44)63)36-69(48)35-40-18-13-11-14-19-40;1-2;/h11,13-14,18-19,21-22,32-33,36,38-39,45,47,55-56H,9-10,12,15-17,20,23-31,34-35,37H2,1-8H3,(H,64,72)(H,65,79)(H,66,80)(H,67,74)(H,68,73)(H,77,78)(H,82,83);1-2H2;/t39-,45?,47+,55-,56-;;/m0../s1
• InChIKey: QMDADKCVWTYVGF-IDDRNREJSA-N
• XLogP: 7.62
• TPSA: 282.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.49
LogP ≤ 5	7.62
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 (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid (CID 149062500) is (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid is CCC(CC)(C1CC(=O)N(CCCCCC(=O)N[C@H](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](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(C)C)C1=O)[Al]1CC1.

What is the InChIKey of (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 QMDADKCVWTYVGF-IDDRNREJSA-N. The full InChI is InChI=1S/C61H85F2N8O12S.C2H4.Al/c1-9-41(10-2)45-34-52(75)71(59(45)81)29-16-12-15-20-50(73)68-55(38(3)4)58(80)66-39(5)57(79)65-27-17-30-70(53(76)37-84-31-26-49(72)64-28-25-51(74)67-47(60(82)83)23-24-54(77)78)56(61(6,7)8)48-32-42(44-33-43(62)21-22-46(44)63)36-69(48)35-40-18-13-11-14-19-40;1-2;/h11,13-14,18-19,21-22,32-33,36,38-39,45,47,55-56H,9-10,12,15-17,20,23-31,34-35,37H2,1-8H3,(H,64,72)(H,65,79)(H,66,80)(H,67,74)(H,68,73)(H,77,78)(H,82,83);1-2H2;/t39-,45?,47+,55-,56-;;/m0../s1.

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

(2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 1247.49 g/mol, XLogP of 7.62, 37 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[3-[2-[3-[[(2S)-2-[[(2S)-2-[6-[3-[3-(alumiran-1-yl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 149062500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).