N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

C23H42N4O5 — CID 87250069

IUPACN-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCCN[C@@](CCCC)(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C=O
InChIInChI=1S/C23H42N4O5/c1-3-5-12-23(19(29)18-28,24-13-6-4-2)25-20(30)22(10-8-7-9-11-22)26-21(31)27-14-16-32-17-15-27/h18-19,24,29H,3-17H2,1-2H3,(H,25,30)(H,26,31)/t19-,23+/m1/s1
InChIKeyQZFLSKKIINYYKD-XXBNENTESA-N
MW454.61 g/mol
LogP1.68
Rot. Bonds12

About N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 87250069) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID87250069
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC NameN-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCCN[C@@](CCCC)(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C=O
InChIInChI=1S/C23H42N4O5/c1-3-5-12-23(19(29)18-28,24-13-6-4-2)25-20(30)22(10-8-7-9-11-22)26-21(31)27-14-16-32-17-15-27/h18-19,24,29H,3-17H2,1-2H3,(H,25,30)(H,26,31)/t19-,23+/m1/s1
InChIKeyQZFLSKKIINYYKD-XXBNENTESA-N
XLogP1.68
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide with MolForge

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Related Compounds

(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
CID 67600452
2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid
CID 154542408
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
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
methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
CID 59088213
N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 67608027
N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide
CID 159599818
N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 163430903
1-(morpholine-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65451097
1-(morpholine-4-carbonyl)-N-pentylcyclopropane-1-carboxamide
CID 108973097
N-propylmorpholine-4-carboxamide
CID 3410822

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (CID 87250069) is N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is CCCCN[C@@](CCCC)(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C=O.
What is the InChIKey of N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is QZFLSKKIINYYKD-XXBNENTESA-N. The full InChI is InChI=1S/C23H42N4O5/c1-3-5-12-23(19(29)18-28,24-13-6-4-2)25-20(30)22(10-8-7-9-11-22)26-21(31)27-14-16-32-17-15-27/h18-19,24,29H,3-17H2,1-2H3,(H,25,30)(H,26,31)/t19-,23+/m1/s1.
What are the key properties of N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 454.61 g/mol, XLogP of 1.68, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 87250069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).