tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

C40H46N8O5 — CID 122555019

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122555019) has the molecular formula C40H46N8O5 and a molecular weight of 718.86 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122555019
• Molecular Formula: C40H46N8O5
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.36
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: Cc1cc2oc(C3CC3)nc2cc1-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/C40H46N8O5/c1-23-19-34-32(43-37(52-34)28-13-14-28)21-31(23)26-9-5-24(6-10-26)20-33(35(41)49)48(30-17-15-27(16-18-30)36-44-46-47-45-36)38(50)29-11-7-25(8-12-29)22-42-39(51)53-40(2,3)4/h5-6,9-10,15-19,21,25,28-29,33H,7-8,11-14,20,22H2,1-4H3,(H2,41,49)(H,42,51)(H,44,45,46,47)/t25?,29?,33-/m0/s1
• InChIKey: GUNHJAXPCJEFKW-ZVGZTULCSA-N
• XLogP: 6.62
• TPSA: 182.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122555019) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is Cc1cc2oc(C3CC3)nc2cc1-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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is GUNHJAXPCJEFKW-ZVGZTULCSA-N. The full InChI is InChI=1S/C40H46N8O5/c1-23-19-34-32(43-37(52-34)28-13-14-28)21-31(23)26-9-5-24(6-10-26)20-33(35(41)49)48(30-17-15-27(16-18-30)36-44-46-47-45-36)38(50)29-11-7-25(8-12-29)22-42-39(51)53-40(2,3)4/h5-6,9-10,15-19,21,25,28-29,33H,7-8,11-14,20,22H2,1-4H3,(H2,41,49)(H,42,51)(H,44,45,46,47)/t25?,29?,33-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 718.86 g/mol, XLogP of 6.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122555019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).