ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H39BrN4O7 — CID 46891133

IUPACethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C31H39BrN4O7/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)23-16-22(32)13-14-24(23)33/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
InChIKeyFWXVRSMPICJRSR-UIOOFZCWSA-N
MW659.58 g/mol
LogP3.05
Rot. Bonds15

About ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891133) has the molecular formula C31H39BrN4O7 and a molecular weight of 659.58 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891133
Molecular FormulaC31H39BrN4O7
Molecular Weight659.58 g/mol
Exact Mass658.20
IUPAC Nameethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C31H39BrN4O7/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)23-16-22(32)13-14-24(23)33/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
InChIKeyFWXVRSMPICJRSR-UIOOFZCWSA-N
XLogP3.05
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.58
LogP ≤ 53.05
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'}

Analyze ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

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CID 75214747
[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamic acid benzyl ester
CID 1104903
({[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamoyl}-methyl)-carbamic acid benzyl ester
CID 2870550
Methyl 2-amino-4-([(1S)-2-(1-[(benzyloxy)methyl]-3-[(2-ethoxy-2-oxoethyl)amino]-2,3-dioxopropylamino)-1-(cyclohexylmethyl)-2-oxoethyl]aminocarbonyl)benzoate
CID 46871744
ethyl 2-(4-(benzyloxy)-3-((S)-2-(5-bromo-2-(tert-butoxycarbonylamino)benzamido)-3-cyclohexylpropanamido)-2-oxobutanamido)acetate
CID 46891132
benzyl (2S)-2-[[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 49775474
3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
CID 71762174
methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
CID 134846971
[2-Anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate
CID 135013626
3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide
CID 135075001
3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
CID 135075002
3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
CID 135075003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891133) is ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1N.
What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is FWXVRSMPICJRSR-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H39BrN4O7/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)23-16-22(32)13-14-24(23)33/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-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 659.58 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-[[(2S)-2-[(2-amino-5-bromobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).