benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate

C34H47N3O7 — CID 174391561

About benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate (PubChem CID 174391561) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate
• PubChem CID: 174391561
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate
• SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)N(C(=O)OCc1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H47N3O7/c1-23(2)17-28(20-38)35-31(39)30(19-25(5)6)37(34(42)44-22-27-15-11-8-12-16-27)32(40)29(18-24(3)4)36-33(41)43-21-26-13-9-7-10-14-26/h7-16,20,23-25,28-30H,17-19,21-22H2,1-6H3,(H,35,39)(H,36,41)/t28-,29-,30-/m0/s1
• InChIKey: JGAVBFHWHDTFLF-DTXPUJKBSA-N
• XLogP: 5.64
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate (CID 174391561) is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate is CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)N(C(=O)OCc1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate?

The InChIKey is JGAVBFHWHDTFLF-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-23(2)17-28(20-38)35-31(39)30(19-25(5)6)37(34(42)44-22-27-15-11-8-12-16-27)32(40)29(18-24(3)4)36-33(41)43-21-26-13-9-7-10-14-26/h7-16,20,23-25,28-30H,17-19,21-22H2,1-6H3,(H,35,39)(H,36,41)/t28-,29-,30-/m0/s1.

What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate?

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate has a molecular weight of 609.76 g/mol, XLogP of 5.64, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate is sourced from PubChem (CID 174391561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).