tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H27BrN6O4 — CID 131748015

IUPACtert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c2nn[nH]n2)cc1Br
InChIInChI=1S/C19H27BrN6O4/c1-10(2)7-14(22-18(28)30-19(3,4)5)17(27)21-13-9-15(29-6)12(20)8-11(13)16-23-25-26-24-16/h8-10,14H,7H2,1-6H3,(H,21,27)(H,22,28)(H,23,24,25,26)/t14-/m1/s1
InChIKeyZGAZSIHGMDEUMF-CQSZACIVSA-N
MW483.37 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 131748015) has the molecular formula C19H27BrN6O4 and a molecular weight of 483.37 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID131748015
Molecular FormulaC19H27BrN6O4
Molecular Weight483.37 g/mol
Exact Mass482.13
IUPAC Nametert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c2nn[nH]n2)cc1Br
InChIInChI=1S/C19H27BrN6O4/c1-10(2)7-14(22-18(28)30-19(3,4)5)17(27)21-13-9-15(29-6)12(20)8-11(13)16-23-25-26-24-16/h8-10,14H,7H2,1-6H3,(H,21,27)(H,22,28)(H,23,24,25,26)/t14-/m1/s1
InChIKeyZGAZSIHGMDEUMF-CQSZACIVSA-N
XLogP3.52
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 131748015) is tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c2nn[nH]n2)cc1Br.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZGAZSIHGMDEUMF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27BrN6O4/c1-10(2)7-14(22-18(28)30-19(3,4)5)17(27)21-13-9-15(29-6)12(20)8-11(13)16-23-25-26-24-16/h8-10,14H,7H2,1-6H3,(H,21,27)(H,22,28)(H,23,24,25,26)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 483.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 131748015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).