(3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid

C30H34N4O6 — CID 58916183

About (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid

(3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid (PubChem CID 58916183) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid
• PubChem CID: 58916183
• Molecular Formula: C30H34N4O6
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.25
• IUPAC Name: (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid
• SMILES: O=C(O)C[C@H](Cc1ccccc1)NC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C30H34N4O6/c35-28(33-24(16-29(36)37)15-22-9-3-1-4-10-22)21-39-26-17-25(18-32-27-13-7-8-14-31-27)34(19-26)30(38)40-20-23-11-5-2-6-12-23/h1-14,24-26H,15-21H2,(H,31,32)(H,33,35)(H,36,37)/t24-,25-,26+/m0/s1
• InChIKey: RGRXPGOVJISWBU-KKUQBAQOSA-N
• XLogP: 3.49
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid?

The IUPAC name of (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid (CID 58916183) is (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid is O=C(O)C[C@H](Cc1ccccc1)NC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid?

The InChIKey is RGRXPGOVJISWBU-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H34N4O6/c35-28(33-24(16-29(36)37)15-22-9-3-1-4-10-22)21-39-26-17-25(18-32-27-13-7-8-14-31-27)34(19-26)30(38)40-20-23-11-5-2-6-12-23/h1-14,24-26H,15-21H2,(H,31,32)(H,33,35)(H,36,37)/t24-,25-,26+/m0/s1.

What are the key properties of (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid?

(3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid has a molecular weight of 546.62 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-phenyl-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid is sourced from PubChem (CID 58916183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).