(4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C31H43N5O7 — CID 153347236

About (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 153347236) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• PubChem CID: 153347236
• Molecular Formula: C31H43N5O7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.32
• IUPAC Name: (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• SMILES: CNc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccc(OC)cc3)CN2C(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1N
• InChI: InChI=1S/C31H43N5O7/c1-31(2,3)43-30(41)35-25(12-13-27(37)38)29(40)36-18-21(14-19-6-9-22(42-5)10-7-19)16-26(36)28(39)34-17-20-8-11-24(33-4)23(32)15-20/h6-11,15,21,25-26,33H,12-14,16-18,32H2,1-5H3,(H,34,39)(H,35,41)(H,37,38)/t21-,25-,26+/m1/s1
• InChIKey: VVVHGVCQMXAHJT-QGDZQMKYSA-N
• XLogP: 3.15
• TPSA: 172.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 153347236) is (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CNc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccc(OC)cc3)CN2C(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1N.

What is the InChIKey of (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The InChIKey is VVVHGVCQMXAHJT-QGDZQMKYSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-31(2,3)43-30(41)35-25(12-13-27(37)38)29(40)36-18-21(14-19-6-9-22(42-5)10-7-19)16-26(36)28(39)34-17-20-8-11-24(33-4)23(32)15-20/h6-11,15,21,25-26,33H,12-14,16-18,32H2,1-5H3,(H,34,39)(H,35,41)(H,37,38)/t21-,25-,26+/m1/s1.

What are the key properties of (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

(4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 597.71 g/mol, XLogP of 3.15, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 153347236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).