N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide

C44H71N3O7 — CID 158684369

IUPACN-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CC(CO)Cc1ccc(C)cc1)OC)N(C)C(=O)C(CC(=O)C1C2CCC(C2)N1C)C(C)C
InChIInChI=1S/C44H71N3O7/c1-11-29(5)41(46(8)44(52)35(27(2)3)24-38(50)42-33-18-19-34(23-33)45(42)7)39(53-9)25-40(51)47-20-12-13-36(47)43(54-10)30(6)37(49)22-32(26-48)21-31-16-14-28(4)15-17-31/h14-17,27,29-30,32-36,39,41-43,48H,11-13,18-26H2,1-10H3
InChIKeyIFNUFYIHEHVIBA-UHFFFAOYSA-N
MW754.07 g/mol
LogP5.74
Rot. Bonds21

About N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide

N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide (PubChem CID 158684369) has the molecular formula C44H71N3O7 and a molecular weight of 754.07 g/mol. Its IUPAC name is N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide
PubChem CID158684369
Molecular FormulaC44H71N3O7
Molecular Weight754.07 g/mol
Exact Mass753.53
IUPAC NameN-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CC(CO)Cc1ccc(C)cc1)OC)N(C)C(=O)C(CC(=O)C1C2CCC(C2)N1C)C(C)C
InChIInChI=1S/C44H71N3O7/c1-11-29(5)41(46(8)44(52)35(27(2)3)24-38(50)42-33-18-19-34(23-33)45(42)7)39(53-9)25-40(51)47-20-12-13-36(47)43(54-10)30(6)37(49)22-32(26-48)21-31-16-14-28(4)15-17-31/h14-17,27,29-30,32-36,39,41-43,48H,11-13,18-26H2,1-10H3
InChIKeyIFNUFYIHEHVIBA-UHFFFAOYSA-N
XLogP5.74
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.07
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide with MolForge

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Related Compounds

[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid
CID 162109931
(1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-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 122636983
(2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide
CID 158564495
(2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158451409
butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid
CID 158310811
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 162023437
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158749431
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(3-aminophenyl)methyl]-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 158999303
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 157190561
(2S)-2-ethyl-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158959986
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide
CID 158627442
[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
CID 118175022

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide?
The IUPAC name of N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide (CID 158684369) is N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide.
What is the SMILES notation for N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide?
The canonical SMILES for N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CC(CO)Cc1ccc(C)cc1)OC)N(C)C(=O)C(CC(=O)C1C2CCC(C2)N1C)C(C)C.
What is the InChIKey of N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide?
The InChIKey is IFNUFYIHEHVIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N3O7/c1-11-29(5)41(46(8)44(52)35(27(2)3)24-38(50)42-33-18-19-34(23-33)45(42)7)39(53-9)25-40(51)47-20-12-13-36(47)43(54-10)30(6)37(49)22-32(26-48)21-31-16-14-28(4)15-17-31/h14-17,27,29-30,32-36,39,41-43,48H,11-13,18-26H2,1-10H3.
What are the key properties of N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide?
N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 754.07 g/mol, XLogP of 5.74, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 158684369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).