ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane

C29H40N6O4 — CID 160809728

IUPACethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane
SMILESC.CCOC(=O)NC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C28H36N6O4.CH4/c1-4-38-26(36)31-28(21-13-9-6-10-14-21)15-16-34-23(17-28)32-33-24(34)22(30-25(35)27(2,3)29)19-37-18-20-11-7-5-8-12-20;/h5-14,22H,4,15-19,29H2,1-3H3,(H,30,35)(H,31,36);1H4/t22-,28?;/m1./s1
InChIKeySEDUKMSRPIBABU-YXXUKKFDSA-N
MW536.68 g/mol
LogP3.61
Rot. Bonds10

About ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane

ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane (PubChem CID 160809728) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane.

Molecular Properties

Compound Nameethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane
PubChem CID160809728
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Nameethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane
SMILESC.CCOC(=O)NC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C28H36N6O4.CH4/c1-4-38-26(36)31-28(21-13-9-6-10-14-21)15-16-34-23(17-28)32-33-24(34)22(30-25(35)27(2,3)29)19-37-18-20-11-7-5-8-12-20;/h5-14,22H,4,15-19,29H2,1-3H3,(H,30,35)(H,31,36);1H4/t22-,28?;/m1./s1
InChIKeySEDUKMSRPIBABU-YXXUKKFDSA-N
XLogP3.61
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 161428253
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725
(2-methoxyphenyl) 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58783573
(3,4-dimethylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58783668
ethyl 3-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]propanoate;methane
CID 158830993
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane
CID 159742761
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 162046351
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;methane
CID 159226946

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane?
The IUPAC name of ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane (CID 160809728) is ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane.
What is the SMILES notation for ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane?
The canonical SMILES for ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane is C.CCOC(=O)NC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.
What is the InChIKey of ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane?
The InChIKey is SEDUKMSRPIBABU-YXXUKKFDSA-N. The full InChI is InChI=1S/C28H36N6O4.CH4/c1-4-38-26(36)31-28(21-13-9-6-10-14-21)15-16-34-23(17-28)32-33-24(34)22(30-25(35)27(2,3)29)19-37-18-20-11-7-5-8-12-20;/h5-14,22H,4,15-19,29H2,1-3H3,(H,30,35)(H,31,36);1H4/t22-,28?;/m1./s1.
What are the key properties of ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane?
ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane has a molecular weight of 536.68 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane is sourced from PubChem (CID 160809728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).