(5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide

C24H32N4O6 — CID 166635999

IUPAC(5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CCC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C24H32N4O6/c1-15(29)28-13-7-12-20(28)22(31)26-19-14-34-24(33)17-10-5-4-8-16(17)9-6-11-18(25-21(19)30)23(32)27(2)3/h4-5,8,10,18-20H,6-7,9,11-14H2,1-3H3,(H,25,30)(H,26,31)/t18-,19-,20+/m1/s1
InChIKeyUUTRWGJLWDFKMJ-AQNXPRMDSA-N
MW472.54 g/mol
LogP0.25
Rot. Bonds3

About (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide

(5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide (PubChem CID 166635999) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide.

Molecular Properties

Compound Name(5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide
PubChem CID166635999
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name(5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CCC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C24H32N4O6/c1-15(29)28-13-7-12-20(28)22(31)26-19-14-34-24(33)17-10-5-4-8-16(17)9-6-11-18(25-21(19)30)23(32)27(2)3/h4-5,8,10,18-20H,6-7,9,11-14H2,1-3H3,(H,25,30)(H,26,31)/t18-,19-,20+/m1/s1
InChIKeyUUTRWGJLWDFKMJ-AQNXPRMDSA-N
XLogP0.25
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide with MolForge

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Related Compounds

ethyl (2E,4S)-4-[(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)butanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11786957
Keap1-Nrf2-IN-6
CID 162678570
Legumain Inhibitor-0
CID 72699262
Hexadecanoic acid (S)-2-benzyloxycarbonyl-2-(2-tetradecanoylamino-acetylamino)-ethyl ester
CID 10101246
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide
CID 10649323
ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
CID 71096277
Methyl 2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-YL]formamido}propanoate
CID 19867937
2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(1S)-2-(benzyloxy)-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 6481498
Keap1-Nrf2-IN-5
CID 155289301
(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 162678567
ethyl (E,4S)-4-[[(2R)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 154732691
Cmdc.202100576, 5b
CID 156907356

Frequently Asked Questions

What is the IUPAC name of (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide?
The IUPAC name of (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide (CID 166635999) is (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide.
What is the SMILES notation for (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide?
The canonical SMILES for (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CCC[C@H](C(=O)N(C)C)NC1=O.
What is the InChIKey of (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide?
The InChIKey is UUTRWGJLWDFKMJ-AQNXPRMDSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-15(29)28-13-7-12-20(28)22(31)26-19-14-34-24(33)17-10-5-4-8-16(17)9-6-11-18(25-21(19)30)23(32)27(2)3/h4-5,8,10,18-20H,6-7,9,11-14H2,1-3H3,(H,25,30)(H,26,31)/t18-,19-,20+/m1/s1.
What are the key properties of (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide?
(5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide is sourced from PubChem (CID 166635999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).