3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide

C29H49N3O4 — CID 155215709

IUPAC3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)Cc1ccccc1)OC)N(C)C
InChIInChI=1S/C29H49N3O4/c1-9-20(2)27(31(5)6)25(35-7)19-26(33)32-17-13-16-24(32)28(36-8)22(4)29(34)30-21(3)18-23-14-11-10-12-15-23/h10-12,14-15,20-22,24-25,27-28H,9,13,16-19H2,1-8H3,(H,30,34)
InChIKeyNQFASMLFHSHJTL-UHFFFAOYSA-N
MW503.73 g/mol
LogP3.76
Rot. Bonds14

About 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide

3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide (PubChem CID 155215709) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide.

Molecular Properties

Compound Name3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
PubChem CID155215709
Molecular FormulaC29H49N3O4
Molecular Weight503.73 g/mol
Exact Mass503.37
IUPAC Name3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)Cc1ccccc1)OC)N(C)C
InChIInChI=1S/C29H49N3O4/c1-9-20(2)27(31(5)6)25(35-7)19-26(33)32-17-13-16-24(32)28(36-8)22(4)29(34)30-21(3)18-23-14-11-10-12-15-23/h10-12,14-15,20-22,24-25,27-28H,9,13,16-19H2,1-8H3,(H,30,34)
InChIKeyNQFASMLFHSHJTL-UHFFFAOYSA-N
XLogP3.76
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide
CID 139379148
2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide
CID 170377351
3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide
CID 174295325
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[formyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 88968163
methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 130462393
(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 156544694
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid
CID 137482818
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174245038
N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-nitroso-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 88950514
methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118594377
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide?
The IUPAC name of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide (CID 155215709) is 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide.
What is the SMILES notation for 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide?
The canonical SMILES for 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)Cc1ccccc1)OC)N(C)C.
What is the InChIKey of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide?
The InChIKey is NQFASMLFHSHJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4/c1-9-20(2)27(31(5)6)25(35-7)19-26(33)32-17-13-16-24(32)28(36-8)22(4)29(34)30-21(3)18-23-14-11-10-12-15-23/h10-12,14-15,20-22,24-25,27-28H,9,13,16-19H2,1-8H3,(H,30,34).
What are the key properties of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide?
3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide has a molecular weight of 503.73 g/mol, XLogP of 3.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide is sourced from PubChem (CID 155215709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).