(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C35H42N4O5 — CID 25135751

About (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 25135751) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 25135751
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC[C@@H](NC(=O)OC(C)(C)C)[C@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C35H42N4O5/c1-5-27(37-34(43)44-35(2,3)4)31(33(41)42)38-30(25-17-10-7-11-18-25)26-19-12-13-20-28(26)36-32(40)29-21-14-22-39(29)23-24-15-8-6-9-16-24/h6-13,15-20,27,29,31H,5,14,21-23H2,1-4H3,(H,36,40)(H,37,43)(H,41,42)/b38-30+/t27-,29+,31+/m1/s1
• InChIKey: PXZBKRCHCPIBKR-ZNZNERINSA-N
• XLogP: 5.88
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 25135751) is (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC[C@@H](NC(=O)OC(C)(C)C)[C@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is PXZBKRCHCPIBKR-ZNZNERINSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-5-27(37-34(43)44-35(2,3)4)31(33(41)42)38-30(25-17-10-7-11-18-25)26-19-12-13-20-28(26)36-32(40)29-21-14-22-39(29)23-24-15-8-6-9-16-24/h6-13,15-20,27,29,31H,5,14,21-23H2,1-4H3,(H,36,40)(H,37,43)(H,41,42)/b38-30+/t27-,29+,31+/m1/s1.

What are the key properties of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 598.74 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 25135751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).