[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate

C30H34N4O7 — CID 178172633

IUPAC[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCN(CCc1ccccn1)C(=O)OCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H34N4O7/c1-33(18-16-25-15-9-10-17-31-25)29(37)41-22-40-28(36)26(19-23-11-5-3-6-12-23)32-27(35)20-34(2)30(38)39-21-24-13-7-4-8-14-24/h3-15,17,26H,16,18-22H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyWUSTXSAPYYBXDB-SANMLTNESA-N
MW562.62 g/mol
LogP3.19
Rot. Bonds13

About [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate

[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 178172633) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate
PubChem CID178172633
Molecular FormulaC30H34N4O7
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCN(CCc1ccccn1)C(=O)OCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H34N4O7/c1-33(18-16-25-15-9-10-17-31-25)29(37)41-22-40-28(36)26(19-23-11-5-3-6-12-23)32-27(35)20-34(2)30(38)39-21-24-13-7-4-8-14-24/h3-15,17,26H,16,18-22H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyWUSTXSAPYYBXDB-SANMLTNESA-N
XLogP3.19
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate 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

benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
CID 3678567
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate
CID 178172635
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492
phenyl N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 60681158
2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
CID 19785085
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
(2R)-N-methyl-2-[methyl-[(2R)-2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide
CID 20587656
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826008

Frequently Asked Questions

What is the IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate (CID 178172633) is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate is CN(CCc1ccccn1)C(=O)OCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)OCc1ccccc1.
What is the InChIKey of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is WUSTXSAPYYBXDB-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N4O7/c1-33(18-16-25-15-9-10-17-31-25)29(37)41-22-40-28(36)26(19-23-11-5-3-6-12-23)32-27(35)20-34(2)30(38)39-21-24-13-7-4-8-14-24/h3-15,17,26H,16,18-22H2,1-2H3,(H,32,35)/t26-/m0/s1.
What are the key properties of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate?
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 562.62 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 178172633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).