N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

C33H54N4O5 — CID 172566077

IUPACN-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1CC(C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)CNC(=O)CC(C)C
InChIInChI=1S/C33H54N4O5/c1-8-24(4)32(36(6)31(40)22-35-29(38)19-23(2)3)28(42-7)21-30(39)37-18-12-15-27(37)20-25(5)33(41)34-17-16-26-13-10-9-11-14-26/h9-11,13-14,23-25,27-28,32H,8,12,15-22H2,1-7H3,(H,34,41)(H,35,38)/t24?,25?,27-,28?,32?/m0/s1
InChIKeyPKQLDWNZWTWQNL-DUBDKQDJSA-N
MW586.82 g/mol
LogP3.80
Rot. Bonds17

About N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 172566077) has the molecular formula C33H54N4O5 and a molecular weight of 586.82 g/mol. Its IUPAC name is N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID172566077
Molecular FormulaC33H54N4O5
Molecular Weight586.82 g/mol
Exact Mass586.41
IUPAC NameN-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1CC(C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)CNC(=O)CC(C)C
InChIInChI=1S/C33H54N4O5/c1-8-24(4)32(36(6)31(40)22-35-29(38)19-23(2)3)28(42-7)21-30(39)37-18-12-15-27(37)20-25(5)33(41)34-17-16-26-13-10-9-11-14-26/h9-11,13-14,23-25,27-28,32H,8,12,15-22H2,1-7H3,(H,34,41)(H,35,38)/t24?,25?,27-,28?,32?/m0/s1
InChIKeyPKQLDWNZWTWQNL-DUBDKQDJSA-N
XLogP3.80
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.82
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide
CID 135229243
6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane
CID 172566075
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10305691
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfonyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10234032
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 22717762
(2S)-N-[(2S)-4-amino-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531598
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
N-[2-[[1-[2-[3-(benzylsulfanylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 145041783
N-[2-[[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144592043
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531658
(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
N-[(3R,5S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S)-2-methoxy-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901954

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 172566077) is N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1CC(C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)CNC(=O)CC(C)C.
What is the InChIKey of N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is PKQLDWNZWTWQNL-DUBDKQDJSA-N. The full InChI is InChI=1S/C33H54N4O5/c1-8-24(4)32(36(6)31(40)22-35-29(38)19-23(2)3)28(42-7)21-30(39)37-18-12-15-27(37)20-25(5)33(41)34-17-16-26-13-10-9-11-14-26/h9-11,13-14,23-25,27-28,32H,8,12,15-22H2,1-7H3,(H,34,41)(H,35,38)/t24?,25?,27-,28?,32?/m0/s1.
What are the key properties of N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 586.82 g/mol, XLogP of 3.80, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 172566077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).