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

C34H42N4O7 — CID 46891138

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-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)c1cc2ccccc2n1C
InChIInChI=1S/C34H42N4O7/c1-3-45-30(39)20-35-34(43)31(40)27(22-44-21-24-14-8-5-9-15-24)37-32(41)26(18-23-12-6-4-7-13-23)36-33(42)29-19-25-16-10-11-17-28(25)38(29)2/h5,8-11,14-17,19,23,26-27H,3-4,6-7,12-13,18,20-22H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)/t26-,27?/m0/s1
InChIKeyVDMAZALTCXMGIT-QBHOUYDASA-N
MW618.73 g/mol
LogP3.20
Rot. Bonds15

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

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891138) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891138
Molecular FormulaC34H42N4O7
Molecular Weight618.73 g/mol
Exact Mass618.31
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-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)c1cc2ccccc2n1C
InChIInChI=1S/C34H42N4O7/c1-3-45-30(39)20-35-34(43)31(40)27(22-44-21-24-14-8-5-9-15-24)37-32(41)26(18-23-12-6-4-7-13-23)36-33(42)29-19-25-16-10-11-17-28(25)38(29)2/h5,8-11,14-17,19,23,26-27H,3-4,6-7,12-13,18,20-22H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)/t26-,27?/m0/s1
InChIKeyVDMAZALTCXMGIT-QBHOUYDASA-N
XLogP3.20
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891138) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-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)c1cc2ccccc2n1C.
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is VDMAZALTCXMGIT-QBHOUYDASA-N. The full InChI is InChI=1S/C34H42N4O7/c1-3-45-30(39)20-35-34(43)31(40)27(22-44-21-24-14-8-5-9-15-24)37-32(41)26(18-23-12-6-4-7-13-23)36-33(42)29-19-25-16-10-11-17-28(25)38(29)2/h5,8-11,14-17,19,23,26-27H,3-4,6-7,12-13,18,20-22H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)/t26-,27?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 618.73 g/mol, XLogP of 3.20, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).