(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid

C54H67N7O10 — CID 155374637

About (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid

(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid (PubChem CID 155374637) has the molecular formula C54H67N7O10 and a molecular weight of 974.17 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid
• PubChem CID: 155374637
• Molecular Formula: C54H67N7O10
• Molecular Weight: 974.17 g/mol
• Exact Mass: 973.49
• IUPAC Name: (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid
• SMILES: COc1c(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(N4CCOC(C)(C)C4)c3)c(=O)c2)ccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C)cc2=O)c1
• InChI: InChI=1S/C54H67N7O10/c1-32(2)18-44(60-14-12-34(5)20-46(60)62)52(68)57-42(25-48(64)65)38-23-40(29-55-27-38)50-35(6)10-11-37(51(50)70-9)21-36-13-15-61(47(63)22-36)45(19-33(3)4)53(69)58-43(26-49(66)67)39-24-41(30-56-28-39)59-16-17-71-54(7,8)31-59/h10-15,20,22-24,27-30,32-33,42-45H,16-19,21,25-26,31H2,1-9H3,(H,57,68)(H,58,69)(H,64,65)(H,66,67)/t42-,43-,44-,45-/m0/s1
• InChIKey: DUSXRMGTOARCQS-HRBFTXTFSA-N
• XLogP: 7.14
• TPSA: 224.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.17
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid (CID 155374637) is (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid is COc1c(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(N4CCOC(C)(C)C4)c3)c(=O)c2)ccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C)cc2=O)c1.

What is the InChIKey of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid?

The InChIKey is DUSXRMGTOARCQS-HRBFTXTFSA-N. The full InChI is InChI=1S/C54H67N7O10/c1-32(2)18-44(60-14-12-34(5)20-46(60)62)52(68)57-42(25-48(64)65)38-23-40(29-55-27-38)50-35(6)10-11-37(51(50)70-9)21-36-13-15-61(47(63)22-36)45(19-33(3)4)53(69)58-43(26-49(66)67)39-24-41(30-56-28-39)59-16-17-71-54(7,8)31-59/h10-15,20,22-24,27-30,32-33,42-45H,16-19,21,25-26,31H2,1-9H3,(H,57,68)(H,58,69)(H,64,65)(H,66,67)/t42-,43-,44-,45-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid?

(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid has a molecular weight of 974.17 g/mol, XLogP of 7.14, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 155374637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).