[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

C24H29F2N7O5 — CID 10347008

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](COCc3cc(F)cc(F)c3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C24H29F2N7O5/c1-24(2,28)22(35)29-18(13-37-11-14-7-15(25)9-16(26)8-14)21-31-30-20-6-4-5-17(33(20)21)12-38-23(36)32(3)10-19(27)34/h4-9,18H,10-13,28H2,1-3H3,(H2,27,34)(H,29,35)/t18-/m1/s1
InChIKeyXANXHBBZWYUJIS-GOSISDBHSA-N
MW533.54 g/mol
LogP1.17
Rot. Bonds11

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (PubChem CID 10347008) has the molecular formula C24H29F2N7O5 and a molecular weight of 533.54 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
PubChem CID10347008
Molecular FormulaC24H29F2N7O5
Molecular Weight533.54 g/mol
Exact Mass533.22
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](COCc3cc(F)cc(F)c3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C24H29F2N7O5/c1-24(2,28)22(35)29-18(13-37-11-14-7-15(25)9-16(26)8-14)21-31-30-20-6-4-5-17(33(20)21)12-38-23(36)32(3)10-19(27)34/h4-9,18H,10-13,28H2,1-3H3,(H2,27,34)(H,29,35)/t18-/m1/s1
InChIKeyXANXHBBZWYUJIS-GOSISDBHSA-N
XLogP1.17
TPSA167.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (CID 10347008) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is CN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](COCc3cc(F)cc(F)c3)NC(=O)C(C)(C)N)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The InChIKey is XANXHBBZWYUJIS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29F2N7O5/c1-24(2,28)22(35)29-18(13-37-11-14-7-15(25)9-16(26)8-14)21-31-30-20-6-4-5-17(33(20)21)12-38-23(36)32(3)10-19(27)34/h4-9,18H,10-13,28H2,1-3H3,(H2,27,34)(H,29,35)/t18-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate has a molecular weight of 533.54 g/mol, XLogP of 1.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is sourced from PubChem (CID 10347008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).