N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

C44H63N3O6 — CID 59630856

IUPACN-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CC1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1
InChIInChI=1S/C44H63N3O6/c1-7-12-29(38(51)36(50)21-27-15-16-27)22-34(48)30-24-44(42(5,6)43(44)17-11-18-43)25-31(30)39(52)32(41(2,3)4)23-35(49)37(28-13-9-8-10-14-28)47-40(53)33-26-45-19-20-46-33/h19-20,26-32,37H,7-18,21-25H2,1-6H3,(H,47,53)/t29?,30-,31?,32-,37+,44-/m1/s1
InChIKeyANLCOHCBTMVWSP-NCTRSGGOSA-N
MW730.00 g/mol
LogP7.88
Rot. Bonds17

About N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (PubChem CID 59630856) has the molecular formula C44H63N3O6 and a molecular weight of 730.00 g/mol. Its IUPAC name is N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
PubChem CID59630856
Molecular FormulaC44H63N3O6
Molecular Weight730.00 g/mol
Exact Mass729.47
IUPAC NameN-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CC1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1
InChIInChI=1S/C44H63N3O6/c1-7-12-29(38(51)36(50)21-27-15-16-27)22-34(48)30-24-44(42(5,6)43(44)17-11-18-43)25-31(30)39(52)32(41(2,3)4)23-35(49)37(28-13-9-8-10-14-28)47-40(53)33-26-45-19-20-46-33/h19-20,26-32,37H,7-18,21-25H2,1-6H3,(H,47,53)/t29?,30-,31?,32-,37+,44-/m1/s1
InChIKeyANLCOHCBTMVWSP-NCTRSGGOSA-N
XLogP7.88
TPSA140.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.00
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 58051318
N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 58241086
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide
CID 59178478
(3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide
CID 58509882
(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide
CID 58509905
phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate
CID 160875447
N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 59178456
N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 153174939
(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
CID 163778249
(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
CID 157409744
N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 159714052

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
The IUPAC name of N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (CID 59630856) is N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is CCCC(CC(=O)[C@@H]1C[C@@]2(CC1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1.
What is the InChIKey of N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
The InChIKey is ANLCOHCBTMVWSP-NCTRSGGOSA-N. The full InChI is InChI=1S/C44H63N3O6/c1-7-12-29(38(51)36(50)21-27-15-16-27)22-34(48)30-24-44(42(5,6)43(44)17-11-18-43)25-31(30)39(52)32(41(2,3)4)23-35(49)37(28-13-9-8-10-14-28)47-40(53)33-26-45-19-20-46-33/h19-20,26-32,37H,7-18,21-25H2,1-6H3,(H,47,53)/t29?,30-,31?,32-,37+,44-/m1/s1.
What are the key properties of N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide has a molecular weight of 730.00 g/mol, XLogP of 7.88, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59630856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).