benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate

C38H49N7O5 — CID 169110004

About benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate

benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate (PubChem CID 169110004) has the molecular formula C38H49N7O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate
• PubChem CID: 169110004
• Molecular Formula: C38H49N7O5
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.38
• IUPAC Name: benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1)c1nn[nH]n1
• InChI: InChI=1S/C38H49N7O5/c1-38(2,3)50-37(48)40-26-10-8-14-33(35-42-44-45-43-35)41-34(46)24-19-29-17-22-32(23-18-29)31-20-15-28(16-21-31)11-7-9-25-39-36(47)49-27-30-12-5-4-6-13-30/h4-6,12-13,15-18,20-23,33H,7-11,14,19,24-27H2,1-3H3,(H,39,47)(H,40,48)(H,41,46)(H,42,43,44,45)/t33-/m0/s1
• InChIKey: QQCKOWLUDDQTQK-XIFFEERXSA-N
• XLogP: 6.60
• TPSA: 160.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate (CID 169110004) is benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1)c1nn[nH]n1.

What is the InChIKey of benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

The InChIKey is QQCKOWLUDDQTQK-XIFFEERXSA-N. The full InChI is InChI=1S/C38H49N7O5/c1-38(2,3)50-37(48)40-26-10-8-14-33(35-42-44-45-43-35)41-34(46)24-19-29-17-22-32(23-18-29)31-20-15-28(16-21-31)11-7-9-25-39-36(47)49-27-30-12-5-4-6-13-30/h4-6,12-13,15-18,20-23,33H,7-11,14,19,24-27H2,1-3H3,(H,39,47)(H,40,48)(H,41,46)(H,42,43,44,45)/t33-/m0/s1.

What are the key properties of benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate has a molecular weight of 683.85 g/mol, XLogP of 6.60, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-[4-[3-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate is sourced from PubChem (CID 169110004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).