ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C30H39N5O7 — CID 46891135

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(C)n1
InChIInChI=1S/C30H39N5O7/c1-3-42-26(36)17-32-30(40)27(37)25(19-41-18-22-12-8-5-9-13-22)35-28(38)23(14-21-10-6-4-7-11-21)34-29(39)24-16-31-15-20(2)33-24/h5,8-9,12-13,15-16,21,23,25H,3-4,6-7,10-11,14,17-19H2,1-2H3,(H,32,40)(H,34,39)(H,35,38)/t23-,25?/m0/s1
InChIKeyPMWXSEXZWBCQSY-LFQPHHBNSA-N
MW581.67 g/mol
LogP1.80
Rot. Bonds15

About ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891135) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891135
Molecular FormulaC30H39N5O7
Molecular Weight581.67 g/mol
Exact Mass581.28
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(C)n1
InChIInChI=1S/C30H39N5O7/c1-3-42-26(36)17-32-30(40)27(37)25(19-41-18-22-12-8-5-9-13-22)35-28(38)23(14-21-10-6-4-7-11-21)34-29(39)24-16-31-15-20(2)33-24/h5,8-9,12-13,15-16,21,23,25H,3-4,6-7,10-11,14,17-19H2,1-2H3,(H,32,40)(H,34,39)(H,35,38)/t23-,25?/m0/s1
InChIKeyPMWXSEXZWBCQSY-LFQPHHBNSA-N
XLogP1.80
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

CID 10895386
CID 10895386
CID 5742664
CID 5742664
CID 10009553
CID 10009553
CID 44353792
CID 44353792
CID 138686073
CID 138686073
CID 511152
CID 511152
CID 511153
CID 511153
CID 44281676
CID 44281676
CID 44281864
CID 44281864
CID 44281865
CID 44281865
CID 44353013
CID 44353013
CID 44353171
CID 44353171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891135) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)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)c1cncc(C)n1.
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is PMWXSEXZWBCQSY-LFQPHHBNSA-N. The full InChI is InChI=1S/C30H39N5O7/c1-3-42-26(36)17-32-30(40)27(37)25(19-41-18-22-12-8-5-9-13-22)35-28(38)23(14-21-10-6-4-7-11-21)34-29(39)24-16-31-15-20(2)33-24/h5,8-9,12-13,15-16,21,23,25H,3-4,6-7,10-11,14,17-19H2,1-2H3,(H,32,40)(H,34,39)(H,35,38)/t23-,25?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 581.67 g/mol, XLogP of 1.80, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(6-methylpyrazine-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).