benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate

C38H48N4O9 — CID 99658315

About benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate

benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 99658315) has the molecular formula C38H48N4O9 and a molecular weight of 704.82 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 99658315
• Molecular Formula: C38H48N4O9
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.34
• IUPAC Name: benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H48N4O9/c1-38(2,3)51-37(47)42-31(21-13-23-39-35(45)49-26-29-17-9-5-10-18-29)33(43)41-32(34(44)48-25-28-15-7-4-8-16-28)22-14-24-40-36(46)50-27-30-19-11-6-12-20-30/h4-12,15-20,31-32H,13-14,21-27H2,1-3H3,(H,39,45)(H,40,46)(H,41,43)(H,42,47)/t31-,32+/m0/s1
• InChIKey: PAVOPVZPYFZJHU-AJQTZOPKSA-N
• XLogP: 5.52
• TPSA: 170.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (CID 99658315) is benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is PAVOPVZPYFZJHU-AJQTZOPKSA-N. The full InChI is InChI=1S/C38H48N4O9/c1-38(2,3)51-37(47)42-31(21-13-23-39-35(45)49-26-29-17-9-5-10-18-29)33(43)41-32(34(44)48-25-28-15-7-4-8-16-28)22-14-24-40-36(46)50-27-30-19-11-6-12-20-30/h4-12,15-20,31-32H,13-14,21-27H2,1-3H3,(H,39,45)(H,40,46)(H,41,43)(H,42,47)/t31-,32+/m0/s1.

What are the key properties of benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?

benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 704.82 g/mol, XLogP of 5.52, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 99658315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).