N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide

C24H37N5O5 — CID 11865890

IUPACN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)CC(C)(C)C)CN4C(=O)[C@H]32)CC1
InChIInChI=1S/C24H37N5O5/c1-14(30)27-8-5-15(6-9-27)22(33)28-10-7-17-20(28)23(34)29-13-16(11-18(29)21(32)26-17)25-19(31)12-24(2,3)4/h15-18,20H,5-13H2,1-4H3,(H,25,31)(H,26,32)/t16-,17-,18+,20-/m0/s1
InChIKeyCUDGKPOGJGWIMK-GNBUJSLZSA-N
MW475.59 g/mol
LogP-0.13
Rot. Bonds3

About N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide

N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide (PubChem CID 11865890) has the molecular formula C24H37N5O5 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide
PubChem CID11865890
Molecular FormulaC24H37N5O5
Molecular Weight475.59 g/mol
Exact Mass475.28
IUPAC NameN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)CC(C)(C)C)CN4C(=O)[C@H]32)CC1
InChIInChI=1S/C24H37N5O5/c1-14(30)27-8-5-15(6-9-27)22(33)28-10-7-17-20(28)23(34)29-13-16(11-18(29)21(32)26-17)25-19(31)12-24(2,3)4/h15-18,20H,5-13H2,1-4H3,(H,25,31)(H,26,32)/t16-,17-,18+,20-/m0/s1
InChIKeyCUDGKPOGJGWIMK-GNBUJSLZSA-N
XLogP-0.13
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

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(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360869
(2S,5aS,8aR)-6-cyclohexyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360873
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361145
methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361167
(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360870
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
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3-[(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
CID 45361096
(2S,5aS,8aR)-1,6-dimethyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361152
methyl 1-[3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361166
(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 11226971
(2R)-N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 57675308

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide (CID 11865890) is N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide is CC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)CC(C)(C)C)CN4C(=O)[C@H]32)CC1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide?
The InChIKey is CUDGKPOGJGWIMK-GNBUJSLZSA-N. The full InChI is InChI=1S/C24H37N5O5/c1-14(30)27-8-5-15(6-9-27)22(33)28-10-7-17-20(28)23(34)29-13-16(11-18(29)21(32)26-17)25-19(31)12-24(2,3)4/h15-18,20H,5-13H2,1-4H3,(H,25,31)(H,26,32)/t16-,17-,18+,20-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide?
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide has a molecular weight of 475.59 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11865890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).