tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

C35H42N8O4 — CID 122553964

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122553964) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122553964
• Molecular Formula: C35H42N8O4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.33
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: Cc1ccncc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
• InChI: InChI=1S/C35H42N8O4/c1-22-17-18-37-21-29(22)25-9-5-23(6-10-25)19-30(31(36)44)43(28-15-13-26(14-16-28)32-39-41-42-40-32)33(45)27-11-7-24(8-12-27)20-38-34(46)47-35(2,3)4/h5-6,9-10,13-18,21,24,27,30H,7-8,11-12,19-20H2,1-4H3,(H2,36,44)(H,38,46)(H,39,40,41,42)/t24?,27?,30-/m0/s1
• InChIKey: MQSLWQCEMYPVIQ-LMXSBEAKSA-N
• XLogP: 5.00
• TPSA: 169.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122553964) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is Cc1ccncc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is MQSLWQCEMYPVIQ-LMXSBEAKSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-22-17-18-37-21-29(22)25-9-5-23(6-10-25)19-30(31(36)44)43(28-15-13-26(14-16-28)32-39-41-42-40-32)33(45)27-11-7-24(8-12-27)20-38-34(46)47-35(2,3)4/h5-6,9-10,13-18,21,24,27,30H,7-8,11-12,19-20H2,1-4H3,(H2,36,44)(H,38,46)(H,39,40,41,42)/t24?,27?,30-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 638.77 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122553964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).