methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate

C29H34N4O4 — CID 73332164

IUPACmethyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]c(=O)c2)cc1
InChIInChI=1S/C29H34N4O4/c1-37-29(36)31-24-13-11-21(12-14-24)23-16-26(32-27(34)17-23)25(15-19-5-3-2-4-6-19)33-28(35)22-9-7-20(18-30)8-10-22/h2-6,11-14,16-17,20,22,25H,7-10,15,18,30H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t20?,22?,25-/m0/s1
InChIKeyCIVYTTIZWWSXAR-YNJPUODISA-N
MW502.62 g/mol
LogP4.39
Rot. Bonds8

About methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate

methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate (PubChem CID 73332164) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate
PubChem CID73332164
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Namemethyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]c(=O)c2)cc1
InChIInChI=1S/C29H34N4O4/c1-37-29(36)31-24-13-11-21(12-14-24)23-16-26(32-27(34)17-23)25(15-19-5-3-2-4-6-19)33-28(35)22-9-7-20(18-30)8-10-22/h2-6,11-14,16-17,20,22,25H,7-10,15,18,30H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t20?,22?,25-/m0/s1
InChIKeyCIVYTTIZWWSXAR-YNJPUODISA-N
XLogP4.39
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57397761
CID 57397761
CID 76314519
CID 76314519
CID 39794
CID 39794
CID 445370
CID 445370
CID 10478364
CID 10478364
CID 11555658
CID 11555658
CID 44578236
CID 44578236
CID 9865584
CID 9865584
CID 118730169
CID 118730169
CID 168295499
CID 168295499
CID 2978047
CID 2978047
CID 4284926
CID 4284926

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate (CID 73332164) is methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]c(=O)c2)cc1.
What is the InChIKey of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate?
The InChIKey is CIVYTTIZWWSXAR-YNJPUODISA-N. The full InChI is InChI=1S/C29H34N4O4/c1-37-29(36)31-24-13-11-21(12-14-24)23-16-26(32-27(34)17-23)25(15-19-5-3-2-4-6-19)33-28(35)22-9-7-20(18-30)8-10-22/h2-6,11-14,16-17,20,22,25H,7-10,15,18,30H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t20?,22?,25-/m0/s1.
What are the key properties of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate?
methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate is sourced from PubChem (CID 73332164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).