(2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C53H73F2N9O11 — CID 135196533

About (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 135196533) has the molecular formula C53H73F2N9O11 and a molecular weight of 1050.21 g/mol. Its IUPAC name is (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 135196533
• Molecular Formula: C53H73F2N9O11
• Molecular Weight: 1050.21 g/mol
• Exact Mass: 1049.54
• IUPAC Name: (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C53H73F2N9O11/c1-32(2)47(61-43(67)15-11-8-12-25-63-44(68)20-21-45(63)69)51(73)59-33(3)49(71)60-40(52(74)75)18-19-42(66)57-23-24-58-50(72)39(56)22-26-64(46(70)31-65)48(53(4,5)6)41-27-35(37-28-36(54)16-17-38(37)55)30-62(41)29-34-13-9-7-10-14-34/h7,9-10,13-14,16-17,27-28,30,32-33,39-40,47-48,65H,8,11-12,15,18-26,29,31,56H2,1-6H3,(H,57,66)(H,58,72)(H,59,73)(H,60,71)(H,61,67)(H,74,75)/t33-,39-,40-,47?,48-/m0/s1
• InChIKey: XOTFZPGAUKWDBU-ODWSJFGFSA-N
• XLogP: 3.04
• TPSA: 291.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.21
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	8
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)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 135196533) is (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XOTFZPGAUKWDBU-ODWSJFGFSA-N. The full InChI is InChI=1S/C53H73F2N9O11/c1-32(2)47(61-43(67)15-11-8-12-25-63-44(68)20-21-45(63)69)51(73)59-33(3)49(71)60-40(52(74)75)18-19-42(66)57-23-24-58-50(72)39(56)22-26-64(46(70)31-65)48(53(4,5)6)41-27-35(37-28-36(54)16-17-38(37)55)30-62(41)29-34-13-9-7-10-14-34/h7,9-10,13-14,16-17,27-28,30,32-33,39-40,47-48,65H,8,11-12,15,18-26,29,31,56H2,1-6H3,(H,57,66)(H,58,72)(H,59,73)(H,60,71)(H,61,67)(H,74,75)/t33-,39-,40-,47?,48-/m0/s1.

What are the key properties of (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1050.21 g/mol, XLogP of 3.04, 29 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 135196533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).