N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

C23H40N4O5 — CID 67601288

IUPACN-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NC(CC)CC
InChIInChI=1S/C23H40N4O5/c1-4-10-18(19(28)20(29)24-17(5-2)6-3)25-21(30)23(11-8-7-9-12-23)26-22(31)27-13-15-32-16-14-27/h17-18H,4-16H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyQFVIKNSJMFQZEM-SFHVURJKSA-N
MW452.60 g/mol
LogP1.89
Rot. Bonds10

About N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 67601288) has the molecular formula C23H40N4O5 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID67601288
Molecular FormulaC23H40N4O5
Molecular Weight452.60 g/mol
Exact Mass452.30
IUPAC NameN-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NC(CC)CC
InChIInChI=1S/C23H40N4O5/c1-4-10-18(19(28)20(29)24-17(5-2)6-3)25-21(30)23(11-8-7-9-12-23)26-22(31)27-13-15-32-16-14-27/h17-18H,4-16H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyQFVIKNSJMFQZEM-SFHVURJKSA-N
XLogP1.89
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (CID 67601288) is N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is CCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NC(CC)CC.
What is the InChIKey of N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is QFVIKNSJMFQZEM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H40N4O5/c1-4-10-18(19(28)20(29)24-17(5-2)6-3)25-21(30)23(11-8-7-9-12-23)26-22(31)27-13-15-32-16-14-27/h17-18H,4-16H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t18-/m0/s1.
What are the key properties of N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 67601288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).