N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide

C36H63N5O5 — CID 130462372

IUPACN-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(NC)cc1
InChIInChI=1S/C36H63N5O5/c1-12-26(6)34(30(45-10)22-31(42)41-20-13-14-29(41)35(46-11)25(4)5)40(9)32(43)23-38-36(44)33(24(2)3)39(8)21-19-27-15-17-28(37-7)18-16-27/h15-18,24-26,29-30,33-35,37H,12-14,19-23H2,1-11H3,(H,38,44)
InChIKeyKUGDMNXOLQWBAT-UHFFFAOYSA-N
MW645.93 g/mol
LogP4.28
Rot. Bonds19

About N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide

N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide (PubChem CID 130462372) has the molecular formula C36H63N5O5 and a molecular weight of 645.93 g/mol. Its IUPAC name is N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide.

Molecular Properties

Compound NameN-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide
PubChem CID130462372
Molecular FormulaC36H63N5O5
Molecular Weight645.93 g/mol
Exact Mass645.48
IUPAC NameN-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(NC)cc1
InChIInChI=1S/C36H63N5O5/c1-12-26(6)34(30(45-10)22-31(42)41-20-13-14-29(41)35(46-11)25(4)5)40(9)32(43)23-38-36(44)33(24(2)3)39(8)21-19-27-15-17-28(37-7)18-16-27/h15-18,24-26,29-30,33-35,37H,12-14,19-23H2,1-11H3,(H,38,44)
InChIKeyKUGDMNXOLQWBAT-UHFFFAOYSA-N
XLogP4.28
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129093110
(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 148995869
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 126595905
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118066566
(2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 130462373
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
3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide
CID 166970020
ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
CID 144949774
3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide
CID 166824121
2-[4-[(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-(methylamino)-3-oxopropyl]phenoxy]acetic acid
CID 138527331
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
(2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide
CID 126595974

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide?
The IUPAC name of N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide (CID 130462372) is N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide.
What is the SMILES notation for N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide?
The canonical SMILES for N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(NC)cc1.
What is the InChIKey of N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide?
The InChIKey is KUGDMNXOLQWBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N5O5/c1-12-26(6)34(30(45-10)22-31(42)41-20-13-14-29(41)35(46-11)25(4)5)40(9)32(43)23-38-36(44)33(24(2)3)39(8)21-19-27-15-17-28(37-7)18-16-27/h15-18,24-26,29-30,33-35,37H,12-14,19-23H2,1-11H3,(H,38,44).
What are the key properties of N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide?
N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide has a molecular weight of 645.93 g/mol, XLogP of 4.28, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide is sourced from PubChem (CID 130462372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).