N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

C22H38N4O7 — CID 67608027

IUPACN-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC(OC)OC
InChIInChI=1S/C22H38N4O7/c1-4-8-16(18(27)19(28)23-15-17(31-2)32-3)24-20(29)22(9-6-5-7-10-22)25-21(30)26-11-13-33-14-12-26/h16-17H,4-15H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)/t16-/m0/s1
InChIKeyAQKLRDSTRASBMF-INIZCTEOSA-N
MW470.57 g/mol
LogP0.32
Rot. Bonds11

About N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 67608027) has the molecular formula C22H38N4O7 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID67608027
Molecular FormulaC22H38N4O7
Molecular Weight470.57 g/mol
Exact Mass470.27
IUPAC NameN-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC(OC)OC
InChIInChI=1S/C22H38N4O7/c1-4-8-16(18(27)19(28)23-15-17(31-2)32-3)24-20(29)22(9-6-5-7-10-22)25-21(30)26-11-13-33-14-12-26/h16-17H,4-15H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)/t16-/m0/s1
InChIKeyAQKLRDSTRASBMF-INIZCTEOSA-N
XLogP0.32
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (CID 67608027) is N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is CCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC(OC)OC.
What is the InChIKey of N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is AQKLRDSTRASBMF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H38N4O7/c1-4-8-16(18(27)19(28)23-15-17(31-2)32-3)24-20(29)22(9-6-5-7-10-22)25-21(30)26-11-13-33-14-12-26/h16-17H,4-15H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)/t16-/m0/s1.
What are the key properties of N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 0.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 67608027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).