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

C25H33N7O5 — CID 10029359

IUPAC[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESC[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N(C)CC(N)=O)n12
InChIInChI=1S/C25H33N7O5/c1-16(36-14-17-9-6-5-7-10-17)21(28-23(34)25(2,3)27)22-30-29-20-12-8-11-18(32(20)22)15-37-24(35)31(4)13-19(26)33/h5-12,16,21H,13-15,27H2,1-4H3,(H2,26,33)(H,28,34)/t16-,21-/m1/s1
InChIKeyHCHVYQMHZSXMDM-IIBYNOLFSA-N
MW511.58 g/mol
LogP1.28
Rot. Bonds11

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

[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (PubChem CID 10029359) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
PubChem CID10029359
Molecular FormulaC25H33N7O5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESC[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N(C)CC(N)=O)n12
InChIInChI=1S/C25H33N7O5/c1-16(36-14-17-9-6-5-7-10-17)21(28-23(34)25(2,3)27)22-30-29-20-12-8-11-18(32(20)22)15-37-24(35)31(4)13-19(26)33/h5-12,16,21H,13-15,27H2,1-4H3,(H2,26,33)(H,28,34)/t16-,21-/m1/s1
InChIKeyHCHVYQMHZSXMDM-IIBYNOLFSA-N
XLogP1.28
TPSA167.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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CID 10251609
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CID 10391208
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CID 10414702
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CID 10455630
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CID 57839150
CID 57839150

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The IUPAC name of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (CID 10029359) is [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[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,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The canonical SMILES for [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is C[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N(C)CC(N)=O)n12.
What is the InChIKey of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The InChIKey is HCHVYQMHZSXMDM-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-16(36-14-17-9-6-5-7-10-17)21(28-23(34)25(2,3)27)22-30-29-20-12-8-11-18(32(20)22)15-37-24(35)31(4)13-19(26)33/h5-12,16,21H,13-15,27H2,1-4H3,(H2,26,33)(H,28,34)/t16-,21-/m1/s1.
What are the key properties of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate has a molecular weight of 511.58 g/mol, XLogP of 1.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is sourced from PubChem (CID 10029359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).