methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate

C58H86N8O14 — CID 158235931

IUPACmethyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-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.CCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C29H44N4O7.C29H42N4O7/c2*1-3-4-13-22(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/h5,7-8,11-12,22-24,34H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38);5,7-8,11-12,22-23H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38)/t22-,23-,24-;22-,23-/m00/s1
InChIKeyGEYOQTROJSBDPV-OKPSRXASSA-N
MW1119.37 g/mol
LogP3.54
Rot. Bonds24

About methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate (PubChem CID 158235931) has the molecular formula C58H86N8O14 and a molecular weight of 1119.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
PubChem CID158235931
Molecular FormulaC58H86N8O14
Molecular Weight1119.37 g/mol
Exact Mass1118.63
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-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.CCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C29H44N4O7.C29H42N4O7/c2*1-3-4-13-22(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/h5,7-8,11-12,22-24,34H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38);5,7-8,11-12,22-23H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38)/t22-,23-,24-;22-,23-/m00/s1
InChIKeyGEYOQTROJSBDPV-OKPSRXASSA-N
XLogP3.54
TPSA289.44 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.37
LogP ≤ 53.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate (CID 158235931) is methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-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.CCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
The InChIKey is GEYOQTROJSBDPV-OKPSRXASSA-N. The full InChI is InChI=1S/C29H44N4O7.C29H42N4O7/c2*1-3-4-13-22(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/h5,7-8,11-12,22-24,34H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38);5,7-8,11-12,22-23H,3-4,6,9-10,13-20H2,1-2H3,(H,30,35)(H,31,37)(H,32,38)/t22-,23-,24-;22-,23-/m00/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate has a molecular weight of 1119.37 g/mol, XLogP of 3.54, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 158235931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).