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

C38H45N3O7 — CID 53240677

IUPACethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)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)c1ccccc1Cc1ccccc1
InChIInChI=1S/C38H45N3O7/c1-2-48-34(42)24-39-38(46)35(43)33(26-47-25-29-18-10-5-11-19-29)41-37(45)32(23-28-16-8-4-9-17-28)40-36(44)31-21-13-12-20-30(31)22-27-14-6-3-7-15-27/h3,5-7,10-15,18-21,28,32-33H,2,4,8-9,16-17,22-26H2,1H3,(H,39,46)(H,40,44)(H,41,45)/t32-,33-/m0/s1
InChIKeyJNIHAUHFUWJCKZ-LQJZCPKCSA-N
MW655.79 g/mol
LogP4.30
Rot. Bonds17

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

ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 53240677) has the molecular formula C38H45N3O7 and a molecular weight of 655.79 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID53240677
Molecular FormulaC38H45N3O7
Molecular Weight655.79 g/mol
Exact Mass655.33
IUPAC Nameethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)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)c1ccccc1Cc1ccccc1
InChIInChI=1S/C38H45N3O7/c1-2-48-34(42)24-39-38(46)35(43)33(26-47-25-29-18-10-5-11-19-29)41-37(45)32(23-28-16-8-4-9-17-28)40-36(44)31-21-13-12-20-30(31)22-27-14-6-3-7-15-27/h3,5-7,10-15,18-21,28,32-33H,2,4,8-9,16-17,22-26H2,1H3,(H,39,46)(H,40,44)(H,41,45)/t32-,33-/m0/s1
InChIKeyJNIHAUHFUWJCKZ-LQJZCPKCSA-N
XLogP4.30
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.79
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240681
ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53241370
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53241071
ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240679
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891122
2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid
CID 123172220
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46830805
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate
CID 46832806
methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 46833706
N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 67326160
N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 75987340
N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 53241801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 53240677) is ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)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)c1ccccc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is JNIHAUHFUWJCKZ-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H45N3O7/c1-2-48-34(42)24-39-38(46)35(43)33(26-47-25-29-18-10-5-11-19-29)41-37(45)32(23-28-16-8-4-9-17-28)40-36(44)31-21-13-12-20-30(31)22-27-14-6-3-7-15-27/h3,5-7,10-15,18-21,28,32-33H,2,4,8-9,16-17,22-26H2,1H3,(H,39,46)(H,40,44)(H,41,45)/t32-,33-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 655.79 g/mol, XLogP of 4.30, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 53240677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).