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

C29H36BrN7O4 — CID 122441539

IUPACtert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(Br)cc2)C(N)=O)CC1
InChIInChI=1S/C29H36BrN7O4/c1-29(2,3)41-28(40)32-17-19-4-8-21(9-5-19)27(39)37(23-14-10-20(11-15-23)26-33-35-36-34-26)24(25(31)38)16-18-6-12-22(30)13-7-18/h6-7,10-15,19,21,24H,4-5,8-9,16-17H2,1-3H3,(H2,31,38)(H,32,40)(H,33,34,35,36)/t19?,21?,24-/m0/s1
InChIKeyPCQSSQOFBSAKEK-HQOBLLPJSA-N
MW626.56 g/mol
LogP4.39
Rot. Bonds9

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

tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122441539) has the molecular formula C29H36BrN7O4 and a molecular weight of 626.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122441539
Molecular FormulaC29H36BrN7O4
Molecular Weight626.56 g/mol
Exact Mass625.20
IUPAC Nametert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(Br)cc2)C(N)=O)CC1
InChIInChI=1S/C29H36BrN7O4/c1-29(2,3)41-28(40)32-17-19-4-8-21(9-5-19)27(39)37(23-14-10-20(11-15-23)26-33-35-36-34-26)24(25(31)38)16-18-6-12-22(30)13-7-18/h6-7,10-15,19,21,24H,4-5,8-9,16-17H2,1-3H3,(H2,31,38)(H,32,40)(H,33,34,35,36)/t19?,21?,24-/m0/s1
InChIKeyPCQSSQOFBSAKEK-HQOBLLPJSA-N
XLogP4.39
TPSA156.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-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-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122441539) is tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(Br)cc2)C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is PCQSSQOFBSAKEK-HQOBLLPJSA-N. The full InChI is InChI=1S/C29H36BrN7O4/c1-29(2,3)41-28(40)32-17-19-4-8-21(9-5-19)27(39)37(23-14-10-20(11-15-23)26-33-35-36-34-26)24(25(31)38)16-18-6-12-22(30)13-7-18/h6-7,10-15,19,21,24H,4-5,8-9,16-17H2,1-3H3,(H2,31,38)(H,32,40)(H,33,34,35,36)/t19?,21?,24-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 626.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122441539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).