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

C33H39N5O7 — CID 58916185

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

(2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 58916185) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is (2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• PubChem CID: 58916185
• Molecular Formula: C33H39N5O7
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: (2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• SMILES: O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C33H39N5O7/c39-30(16-9-14-24-10-3-1-4-11-24)37-28(32(41)42)20-36-31(40)23-44-27-18-26(19-35-29-15-7-8-17-34-29)38(21-27)33(43)45-22-25-12-5-2-6-13-25/h1-8,10-13,15,17,26-28H,9,14,16,18-23H2,(H,34,35)(H,36,40)(H,37,39)(H,41,42)/t26-,27+,28-/m0/s1
• InChIKey: FFLMJKGHLKUKDV-IARZGTGTSA-N
• XLogP: 3.00
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 58916185) is (2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCCc1ccccc1)C(=O)O.

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

The InChIKey is FFLMJKGHLKUKDV-IARZGTGTSA-N. The full InChI is InChI=1S/C33H39N5O7/c39-30(16-9-14-24-10-3-1-4-11-24)37-28(32(41)42)20-36-31(40)23-44-27-18-26(19-35-29-15-7-8-17-34-29)38(21-27)33(43)45-22-25-12-5-2-6-13-25/h1-8,10-13,15,17,26-28H,9,14,16,18-23H2,(H,34,35)(H,36,40)(H,37,39)(H,41,42)/t26-,27+,28-/m0/s1.

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

(2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 617.70 g/mol, XLogP of 3.00, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-phenylbutanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 58916185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).