benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H27N5O4 — CID 56524665

IUPACbenzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-15(2)20(26-23(30)32-14-16-7-5-4-6-8-16)22(29)24-13-19-25-21(28-27-19)17-9-11-18(31-3)12-10-17/h4-12,15,20H,13-14H2,1-3H3,(H,24,29)(H,26,30)(H,25,27,28)/t20-/m0/s1
InChIKeyPRLMXZQQCXHLPR-FQEVSTJZSA-N
MW437.50 g/mol
LogP3.05
Rot. Bonds9

About benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56524665) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56524665
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Namebenzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-15(2)20(26-23(30)32-14-16-7-5-4-6-8-16)22(29)24-13-19-25-21(28-27-19)17-9-11-18(31-3)12-10-17/h4-12,15,20H,13-14H2,1-3H3,(H,24,29)(H,26,30)(H,25,27,28)/t20-/m0/s1
InChIKeyPRLMXZQQCXHLPR-FQEVSTJZSA-N
XLogP3.05
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 56524284
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
CID 56524394
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56524656
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 86857939
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56524665) is benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(-c2n[nH]c(CNC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)n2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PRLMXZQQCXHLPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15(2)20(26-23(30)32-14-16-7-5-4-6-8-16)22(29)24-13-19-25-21(28-27-19)17-9-11-18(31-3)12-10-17/h4-12,15,20H,13-14H2,1-3H3,(H,24,29)(H,26,30)(H,25,27,28)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 437.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56524665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).