ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H39ClN4O7 — CID 46891125

IUPACethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C31H39ClN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)22-13-14-23(32)24(33)16-22/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26?/m0/s1
InChIKeyCATDOEVLBBCRRU-PMCHYTPCSA-N
MW615.13 g/mol
LogP2.94
Rot. Bonds15

About ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891125) has the molecular formula C31H39ClN4O7 and a molecular weight of 615.13 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891125
Molecular FormulaC31H39ClN4O7
Molecular Weight615.13 g/mol
Exact Mass614.25
IUPAC Nameethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C31H39ClN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)22-13-14-23(32)24(33)16-22/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26?/m0/s1
InChIKeyCATDOEVLBBCRRU-PMCHYTPCSA-N
XLogP2.94
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.13
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891125) is ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is CATDOEVLBBCRRU-PMCHYTPCSA-N. The full InChI is InChI=1S/C31H39ClN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)22-13-14-23(32)24(33)16-22/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 615.13 g/mol, XLogP of 2.94, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).