(4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C29H50N4O6 — CID 155417998

IUPAC(4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CNC(=O)C1[C@H]2CCC(C2)N1C
InChIInChI=1S/C29H50N4O6/c1-8-18(2)26(32(5)25(36)16-30-29(37)27-20-11-12-21(14-20)31(27)4)23(38-6)15-24(35)33-13-9-10-22(33)28(39-7)19(3)17-34/h17-23,26-28H,8-16H2,1-7H3,(H,30,37)/t18?,19?,20-,21?,22?,23?,26?,27?,28?/m0/s1
InChIKeyWVSWHJJYEXXDQS-LYAVDNGMSA-N
MW550.74 g/mol
LogP1.70
Rot. Bonds14

About (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

(4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155417998) has the molecular formula C29H50N4O6 and a molecular weight of 550.74 g/mol. Its IUPAC name is (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID155417998
Molecular FormulaC29H50N4O6
Molecular Weight550.74 g/mol
Exact Mass550.37
IUPAC Name(4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CNC(=O)C1[C@H]2CCC(C2)N1C
InChIInChI=1S/C29H50N4O6/c1-8-18(2)26(32(5)25(36)16-30-29(37)27-20-11-12-21(14-20)31(27)4)23(38-6)15-24(35)33-13-9-10-22(33)28(39-7)19(3)17-34/h17-23,26-28H,8-16H2,1-7H3,(H,30,37)/t18?,19?,20-,21?,22?,23?,26?,27?,28?/m0/s1
InChIKeyWVSWHJJYEXXDQS-LYAVDNGMSA-N
XLogP1.70
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(pyrimidin-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155417990
N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123586694
2-formamido-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 146429268
2-amino-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide;ethane;methyl (2S)-2-(methylamino)propanoate;propane
CID 144975194
2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 144871301
4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 144590085
methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 146647930
3-hydroxy-N-[2-[[1-[2-[3-(2-hydroxyethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]azetidine-2-carboxamide
CID 170794542
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 123491647
N-[1-[[1-[2-[3-[[1-(3-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 166671366
(1R,3S,4S)-N-[1-[[1-[(2S)-2-[3-[[1-(3-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 146279761
N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134421801

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155417998) is (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CNC(=O)C1[C@H]2CCC(C2)N1C.
What is the InChIKey of (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is WVSWHJJYEXXDQS-LYAVDNGMSA-N. The full InChI is InChI=1S/C29H50N4O6/c1-8-18(2)26(32(5)25(36)16-30-29(37)27-20-11-12-21(14-20)31(27)4)23(38-6)15-24(35)33-13-9-10-22(33)28(39-7)19(3)17-34/h17-23,26-28H,8-16H2,1-7H3,(H,30,37)/t18?,19?,20-,21?,22?,23?,26?,27?,28?/m0/s1.
What are the key properties of (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 550.74 g/mol, XLogP of 1.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155417998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).