(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C₃₄H₄₁N₅O₈ — CID 16756621

About (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 16756621) has the molecular formula C₃₄H₄₁N₅O₈ and a molecular weight of 647.73 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
• PubChem CID: 16756621
• Molecular Formula: C₃₄H₄₁N₅O₈
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.30
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
• SMILES: COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C34H41N5O8/c1-21-12-22(2)31(23(3)13-21)32(41)38-28(33(42)43)17-37-30(40)20-46-27-14-25(16-36-29-15-26(45-4)10-11-35-29)39(18-27)34(44)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28H,14,16-20H2,1-4H3,(H,35,36)(H,37,40)(H,38,41)(H,42,43)/t25-,27+,28-/m0/s1
• InChIKey: LMTFGZLYPXNJRU-ITHJLQSDSA-N
• XLogP: 3.22
• TPSA: 168.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 16756621) is (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1.

What is the InChIKey of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The InChIKey is LMTFGZLYPXNJRU-ITHJLQSDSA-N. The full InChI is InChI=1S/C34H41N5O8/c1-21-12-22(2)31(23(3)13-21)32(41)38-28(33(42)43)17-37-30(40)20-46-27-14-25(16-36-29-15-26(45-4)10-11-35-29)39(18-27)34(44)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28H,14,16-20H2,1-4H3,(H,35,36)(H,37,40)(H,38,41)(H,42,43)/t25-,27+,28-/m0/s1.

What are the key properties of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 647.73 g/mol, XLogP of 3.22, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 16756621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16756621 — identifiers, structure, computed properties (public domain)

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