benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H32N6O4 — CID 139822145

About benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 139822145) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 139822145
• Molecular Formula: C33H32N6O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.25
• IUPAC Name: benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: [N-]=[N+]=NC[C@@H]1C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CN1C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C33H32N6O4/c34-38-35-20-29-19-28(21-39(29)32(41)27-16-15-25-13-7-8-14-26(25)18-27)36-31(40)30(17-23-9-3-1-4-10-23)37-33(42)43-22-24-11-5-2-6-12-24/h1-16,18,28-30H,17,19-22H2,(H,36,40)(H,37,42)/t28-,29-,30-/m0/s1
• InChIKey: WCYXPLNYFIGHDN-DTXPUJKBSA-N
• XLogP: 5.39
• TPSA: 136.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 139822145) is benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is [N-]=[N+]=NC[C@@H]1C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CN1C(=O)c1ccc2ccccc2c1.

What is the InChIKey of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is WCYXPLNYFIGHDN-DTXPUJKBSA-N. The full InChI is InChI=1S/C33H32N6O4/c34-38-35-20-29-19-28(21-39(29)32(41)27-16-15-25-13-7-8-14-26(25)18-27)36-31(40)30(17-23-9-3-1-4-10-23)37-33(42)43-22-24-11-5-2-6-12-24/h1-16,18,28-30H,17,19-22H2,(H,36,40)(H,37,42)/t28-,29-,30-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 576.66 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 139822145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).