methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate

C29H42N4O7 — CID 59088213

IUPACmethyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
SMILESCCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C29H42N4O7/c1-3-4-13-22(24(34)25(35)30-23(26(36)39-2)20-21-11-7-5-8-12-21)31-27(37)29(14-9-6-10-15-29)32-28(38)33-16-18-40-19-17-33/h5,7-8,11-12,22-23H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38)/t22-,23+/m0/s1
InChIKeyCEYRFOAVEIEEGQ-XZOQPEGZSA-N
MW558.68 g/mol
LogP1.88
Rot. Bonds12

About methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate (PubChem CID 59088213) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
PubChem CID59088213
Molecular FormulaC29H42N4O7
Molecular Weight558.68 g/mol
Exact Mass558.31
IUPAC Namemethyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
SMILESCCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C29H42N4O7/c1-3-4-13-22(24(34)25(35)30-23(26(36)39-2)20-21-11-7-5-8-12-21)31-27(37)29(14-9-6-10-15-29)32-28(38)33-16-18-40-19-17-33/h5,7-8,11-12,22-23H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38)/t22-,23+/m0/s1
InChIKeyCEYRFOAVEIEEGQ-XZOQPEGZSA-N
XLogP1.88
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

N-[1-[[1-(cyclobutylamino)-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 57304209
N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 67601288
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 67608027
N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 57323812
2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid
CID 154542408
(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
CID 67600452
N-[1-[[(3S)-1,2-dioxo-1-[[(1S)-2-oxocyclohexyl]amino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide;N-[1-[[(2S,3S)-2-hydroxy-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 162015679
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91002576
N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 163430903
butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 11801588

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate (CID 59088213) is methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate is CCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
The InChIKey is CEYRFOAVEIEEGQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-3-4-13-22(24(34)25(35)30-23(26(36)39-2)20-21-11-7-5-8-12-21)31-27(37)29(14-9-6-10-15-29)32-28(38)33-16-18-40-19-17-33/h5,7-8,11-12,22-23H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38)/t22-,23+/m0/s1.
What are the key properties of methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate has a molecular weight of 558.68 g/mol, XLogP of 1.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59088213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).