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

C34H57N3O5 — CID 139379148

IUPACN-[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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)Cc1ccccc1)OC)N(C)C(=O)CCC(C)C
InChIInChI=1S/C34H57N3O5/c1-10-24(4)32(36(7)30(38)19-18-23(2)3)29(41-8)22-31(39)37-20-14-17-28(37)33(42-9)26(6)34(40)35-25(5)21-27-15-12-11-13-16-27/h11-13,15-16,23-26,28-29,32-33H,10,14,17-22H2,1-9H3,(H,35,40)
InChIKeyUCVQJVCBFDCTGW-UHFFFAOYSA-N
MW587.85 g/mol
LogP5.09
Rot. Bonds17

About 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

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 (PubChem CID 139379148) has the molecular formula C34H57N3O5 and a molecular weight of 587.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139379148
Molecular FormulaC34H57N3O5
Molecular Weight587.85 g/mol
Exact Mass587.43
IUPAC NameN-[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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)Cc1ccccc1)OC)N(C)C(=O)CCC(C)C
InChIInChI=1S/C34H57N3O5/c1-10-24(4)32(36(7)30(38)19-18-23(2)3)29(41-8)22-31(39)37-20-14-17-28(37)33(42-9)26(6)34(40)35-25(5)21-27-15-12-11-13-16-27/h11-13,15-16,23-26,28-29,32-33H,10,14,17-22H2,1-9H3,(H,35,40)
InChIKeyUCVQJVCBFDCTGW-UHFFFAOYSA-N
XLogP5.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 155215709
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 (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl(4-methylpentanoyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 154980630
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
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
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
N-[(3R,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 174253820
N-[(3R,4S,5S)-1-[(2S)-2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 156544716
N-[(5S)-1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805996
N-[(4S,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134408401
(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
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)Cc1ccccc1)OC)N(C)C(=O)CCC(C)C.
What is the InChIKey of 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?
The InChIKey is UCVQJVCBFDCTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N3O5/c1-10-24(4)32(36(7)30(38)19-18-23(2)3)29(41-8)22-31(39)37-20-14-17-28(37)33(42-9)26(6)34(40)35-25(5)21-27-15-12-11-13-16-27/h11-13,15-16,23-26,28-29,32-33H,10,14,17-22H2,1-9H3,(H,35,40).
What are the key properties of 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?
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 has a molecular weight of 587.85 g/mol, XLogP of 5.09, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139379148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).