(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid

C53H71F2IN10O15 — CID 171621580

About (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid

(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 171621580) has the molecular formula C53H71F2IN10O15 and a molecular weight of 1253.11 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 171621580
• Molecular Formula: C53H71F2IN10O15
• Molecular Weight: 1253.11 g/mol
• Exact Mass: 1252.41
• IUPAC Name: (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CCC(I)(CC)NC(=O)CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](NC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C53H71F2IN10O15/c1-6-53(56,7-2)64-41(70)15-11-14-39(68)60-37(26-44(74)75)48(77)62-46(63-51(57)81)49(78)61-35(47(76)58-22-20-40(69)59-36(50(79)80)18-19-43(72)73)21-23-66(42(71)29-67)45(52(3,4)5)38-24-31(33-25-32(54)16-17-34(33)55)28-65(38)27-30-12-9-8-10-13-30/h8-10,12-13,16-17,24-25,28,35-37,45-46,67H,6-7,11,14-15,18-23,26-27,29H2,1-5H3,(H,58,76)(H,59,69)(H,60,68)(H,61,78)(H,62,77)(H,64,70)(H,72,73)(H,74,75)(H,79,80)(H3,57,63,81)/t35-,36+,37-,45-,46-/m0/s1
• InChIKey: KQVDZMGCYXCJCT-XMGKNCRZSA-N
• XLogP: 2.51
• TPSA: 387.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.11
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 171621580) is (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid is CCC(I)(CC)NC(=O)CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](NC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is KQVDZMGCYXCJCT-XMGKNCRZSA-N. The full InChI is InChI=1S/C53H71F2IN10O15/c1-6-53(56,7-2)64-41(70)15-11-14-39(68)60-37(26-44(74)75)48(77)62-46(63-51(57)81)49(78)61-35(47(76)58-22-20-40(69)59-36(50(79)80)18-19-43(72)73)21-23-66(42(71)29-67)45(52(3,4)5)38-24-31(33-25-32(54)16-17-34(33)55)28-65(38)27-30-12-9-8-10-13-30/h8-10,12-13,16-17,24-25,28,35-37,45-46,67H,6-7,11,14-15,18-23,26-27,29H2,1-5H3,(H,58,76)(H,59,69)(H,60,68)(H,61,78)(H,62,77)(H,64,70)(H,72,73)(H,74,75)(H,79,80)(H3,57,63,81)/t35-,36+,37-,45-,46-/m0/s1.

What are the key properties of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 1253.11 g/mol, XLogP of 2.51, 33 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-(carbamoylamino)-2-[[(2S)-3-carboxy-2-[[5-(3-iodopentan-3-ylamino)-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 171621580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).