(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid

C53H67F2N9O15S — CID 130469466

About (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid

(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid (PubChem CID 130469466) has the molecular formula C53H67F2N9O15S and a molecular weight of 1140.23 g/mol. Its IUPAC name is (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid
• PubChem CID: 130469466
• Molecular Formula: C53H67F2N9O15S
• Molecular Weight: 1140.23 g/mol
• Exact Mass: 1139.44
• IUPAC Name: (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid
• SMILES: C[C@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C53H67F2N9O15S/c1-30(58-41(66)13-9-14-47(73)79-64-43(68)17-18-44(64)69)49(74)59-31(2)50(75)61-37(25-40(56)65)51(76)57-20-10-21-63(45(70)29-80-22-19-42(67)60-38(52(77)78)26-46(71)72)48(53(3,4)5)39-23-33(35-24-34(54)15-16-36(35)55)28-62(39)27-32-11-7-6-8-12-32/h6-8,11-12,15-16,23-24,28,30-31,37-38,48H,9-10,13-14,17-22,25-27,29H2,1-5H3,(H2,56,65)(H,57,76)(H,58,66)(H,59,74)(H,60,67)(H,61,75)(H,71,72)(H,77,78)/t30-,31+,37-,38+,48-/m0/s1
• InChIKey: AEKXUVWLAKNQNX-LYOHFVOQSA-N
• XLogP: 2.22
• TPSA: 352.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.23
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid (CID 130469466) is (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid.

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

The canonical SMILES for (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid is C[C@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

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

The InChIKey is AEKXUVWLAKNQNX-LYOHFVOQSA-N. The full InChI is InChI=1S/C53H67F2N9O15S/c1-30(58-41(66)13-9-14-47(73)79-64-43(68)17-18-44(64)69)49(74)59-31(2)50(75)61-37(25-40(56)65)51(76)57-20-10-21-63(45(70)29-80-22-19-42(67)60-38(52(77)78)26-46(71)72)48(53(3,4)5)39-23-33(35-24-34(54)15-16-36(35)55)28-62(39)27-32-11-7-6-8-12-32/h6-8,11-12,15-16,23-24,28,30-31,37-38,48H,9-10,13-14,17-22,25-27,29H2,1-5H3,(H2,56,65)(H,57,76)(H,58,66)(H,59,74)(H,60,67)(H,61,75)(H,71,72)(H,77,78)/t30-,31+,37-,38+,48-/m0/s1.

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

(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid has a molecular weight of 1140.23 g/mol, XLogP of 2.22, 31 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid is sourced from PubChem (CID 130469466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).