N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C33H57N5O4 — CID 21032186

IUPACN-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCNC(C(=O)NC(C(=O)N(C)C(CN(C)CC(=O)N1CCCC1COC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H57N5O4/c1-23(2)26(20-36(9)21-27(39)38-19-15-18-25(38)22-42-11)37(10)31(41)29(32(3,4)5)35-30(40)28(34-8)33(6,7)24-16-13-12-14-17-24/h12-14,16-17,23,25-26,28-29,34H,15,18-22H2,1-11H3,(H,35,40)
InChIKeyFDWDVPXODHZTMM-UHFFFAOYSA-N
MW587.85 g/mol
LogP3.14
Rot. Bonds14

About N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 21032186) has the molecular formula C33H57N5O4 and a molecular weight of 587.85 g/mol. Its IUPAC name is N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound NameN-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID21032186
Molecular FormulaC33H57N5O4
Molecular Weight587.85 g/mol
Exact Mass587.44
IUPAC NameN-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCNC(C(=O)NC(C(=O)N(C)C(CN(C)CC(=O)N1CCCC1COC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H57N5O4/c1-23(2)26(20-36(9)21-27(39)38-19-15-18-25(38)22-42-11)37(10)31(41)29(32(3,4)5)35-30(40)28(34-8)33(6,7)24-16-13-12-14-17-24/h12-14,16-17,23,25-26,28-29,34H,15,18-22H2,1-11H3,(H,35,40)
InChIKeyFDWDVPXODHZTMM-UHFFFAOYSA-N
XLogP3.14
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.85
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]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

(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 58650181
methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate
CID 58650273
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 58649772
methyl 1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 58650367
(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 10073663
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid
CID 58822347
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11123577
(2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
CID 87659002
(2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 142813640
(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11527847
6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid
CID 73061257
methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]-2,5-dihydropyrrole-2-carboxylate
CID 69019269

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 21032186) is N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CNC(C(=O)NC(C(=O)N(C)C(CN(C)CC(=O)N1CCCC1COC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is FDWDVPXODHZTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N5O4/c1-23(2)26(20-36(9)21-27(39)38-19-15-18-25(38)22-42-11)37(10)31(41)29(32(3,4)5)35-30(40)28(34-8)33(6,7)24-16-13-12-14-17-24/h12-14,16-17,23,25-26,28-29,34H,15,18-22H2,1-11H3,(H,35,40).
What are the key properties of N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 587.85 g/mol, XLogP of 3.14, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 21032186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).