(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

C57H77F2N9O16 — CID 163621951

About (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 163621951) has the molecular formula C57H77F2N9O16 and a molecular weight of 1182.29 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 163621951
• Molecular Formula: C57H77F2N9O16
• Molecular Weight: 1182.29 g/mol
• Exact Mass: 1181.55
• IUPAC Name: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: C[C@H](NC(=O)CCC(=O)CC(C)(C)CC(=O)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(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/C57H77F2N9O16/c1-32(62-45(72)18-15-37(70)27-57(6,7)28-49(77)78)54(82)66(8)33(2)51(79)65-42(26-44(60)71)53(81)64-40(52(80)61-22-20-46(73)63-41(55(83)84)17-19-48(75)76)21-23-68(47(74)31-69)50(56(3,4)5)43-24-35(38-25-36(58)14-16-39(38)59)30-67(43)29-34-12-10-9-11-13-34/h9-14,16,24-25,30,32-33,40-42,50,69H,15,17-23,26-29,31H2,1-8H3,(H2,60,71)(H,61,80)(H,62,72)(H,63,73)(H,64,81)(H,65,79)(H,75,76)(H,77,78)(H,83,84)/t32-,33-,40-,41+,42-,50-/m0/s1
• InChIKey: DUENYUCMVMSWSK-CRUQXODZSA-N
• XLogP: 2.16
• TPSA: 383.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.29
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 163621951) is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is C[C@H](NC(=O)CCC(=O)CC(C)(C)CC(=O)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is DUENYUCMVMSWSK-CRUQXODZSA-N. The full InChI is InChI=1S/C57H77F2N9O16/c1-32(62-45(72)18-15-37(70)27-57(6,7)28-49(77)78)54(82)66(8)33(2)51(79)65-42(26-44(60)71)53(81)64-40(52(80)61-22-20-46(73)63-41(55(83)84)17-19-48(75)76)21-23-68(47(74)31-69)50(56(3,4)5)43-24-35(38-25-36(58)14-16-39(38)59)30-67(43)29-34-12-10-9-11-13-34/h9-14,16,24-25,30,32-33,40-42,50,69H,15,17-23,26-29,31H2,1-8H3,(H2,60,71)(H,61,80)(H,62,72)(H,63,73)(H,64,81)(H,65,79)(H,75,76)(H,77,78)(H,83,84)/t32-,33-,40-,41+,42-,50-/m0/s1.

What are the key properties of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 1182.29 g/mol, XLogP of 2.16, 34 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 163621951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).