ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C29H41N3O7 — CID 46891121

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(C)CC1
InChIInChI=1S/C29H41N3O7/c1-3-39-24(33)17-30-27(36)25(34)23(19-38-18-21-12-8-5-9-13-21)31-26(35)22(16-20-10-6-4-7-11-20)32-28(37)29(2)14-15-29/h5,8-9,12-13,20,22-23H,3-4,6-7,10-11,14-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)/t22-,23?/m0/s1
InChIKeyPFAMZPWQFDXSDW-NQCNTLBGSA-N
MW543.66 g/mol
LogP2.19
Rot. Bonds15

About ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891121) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891121
Molecular FormulaC29H41N3O7
Molecular Weight543.66 g/mol
Exact Mass543.29
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(C)CC1
InChIInChI=1S/C29H41N3O7/c1-3-39-24(33)17-30-27(36)25(34)23(19-38-18-21-12-8-5-9-13-21)31-26(35)22(16-20-10-6-4-7-11-20)32-28(37)29(2)14-15-29/h5,8-9,12-13,20,22-23H,3-4,6-7,10-11,14-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)/t22-,23?/m0/s1
InChIKeyPFAMZPWQFDXSDW-NQCNTLBGSA-N
XLogP2.19
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

AK 295
CID 183798
Z-Phe-Leu-OH
CID 7272330
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345
Reversin 121
CID 9939298
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Peptidyl ene diones, COOEt
CID 10983274
benzyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644905
Nalpha-[(benzyloxy)carbonyl]-N-[(1R)-4-hydroxy-1-methyl-2-oxobutyl]-L-phenylalaninamide
CID 16220131
Cathepsin S inhibitor alpha-ketoamide, 6w
CID 75987298
Hexadecanoic acid (S)-2-benzyloxycarbonyl-2-(2-tetradecanoylamino-acetylamino)-ethyl ester
CID 10101246
(S)-3-Hydroxy-2-(2-tetradecanoylamino-acetylamino)-propionic acid benzyl ester
CID 10457079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891121) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(C)CC1.
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is PFAMZPWQFDXSDW-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-3-39-24(33)17-30-27(36)25(34)23(19-38-18-21-12-8-5-9-13-21)31-26(35)22(16-20-10-6-4-7-11-20)32-28(37)29(2)14-15-29/h5,8-9,12-13,20,22-23H,3-4,6-7,10-11,14-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)/t22-,23?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 543.66 g/mol, XLogP of 2.19, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).