methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one

C39H58N4O7 — CID 160887471

IUPACmethyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1CCCCN1C.COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1cccc([C@@H](C[C@H](C(C)C)N(C)C(C)=O)OC(C)=O)n1
InChIInChI=1S/C30H41N3O6.C9H17NO/c1-19(2)27(33(6)21(4)34)18-28(39-22(5)35)25-14-11-15-26(32-25)29(36)31-24(16-20(3)30(37)38-7)17-23-12-9-8-10-13-23;1-3-9(11)8-6-4-5-7-10(8)2/h8-15,19-20,24,27-28H,16-18H2,1-7H3,(H,31,36);8H,3-7H2,1-2H3/t20-,24+,27+,28+;8-/m01/s1
InChIKeySNVFVRFJLOEWHV-WCNDSWNESA-N
MW694.91 g/mol
LogP5.57
Rot. Bonds15

About methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one

methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one (PubChem CID 160887471) has the molecular formula C39H58N4O7 and a molecular weight of 694.91 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one
PubChem CID160887471
Molecular FormulaC39H58N4O7
Molecular Weight694.91 g/mol
Exact Mass694.43
IUPAC Namemethyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1CCCCN1C.COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1cccc([C@@H](C[C@H](C(C)C)N(C)C(C)=O)OC(C)=O)n1
InChIInChI=1S/C30H41N3O6.C9H17NO/c1-19(2)27(33(6)21(4)34)18-28(39-22(5)35)25-14-11-15-26(32-25)29(36)31-24(16-20(3)30(37)38-7)17-23-12-9-8-10-13-23;1-3-9(11)8-6-4-5-7-10(8)2/h8-15,19-20,24,27-28H,16-18H2,1-7H3,(H,31,36);8H,3-7H2,1-2H3/t20-,24+,27+,28+;8-/m01/s1
InChIKeySNVFVRFJLOEWHV-WCNDSWNESA-N
XLogP5.57
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one 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,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S)-2,3-dimethylbutanoyl fluoride;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[2,3-dimethylbutanoyl(methyl)amino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;terbium
CID 161354534
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516326
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158689019
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521615
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521613
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521419
methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 58391082
methyl 4-[[2-[1-acetyloxy-3-[(2-cyclopentyl-2-oxoacetyl)-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 142601628
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium
CID 161221604
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
The IUPAC name of methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one (CID 160887471) is methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one.
What is the SMILES notation for methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
The canonical SMILES for methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one is CCC(=O)[C@H]1CCCCN1C.COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1cccc([C@@H](C[C@H](C(C)C)N(C)C(C)=O)OC(C)=O)n1.
What is the InChIKey of methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
The InChIKey is SNVFVRFJLOEWHV-WCNDSWNESA-N. The full InChI is InChI=1S/C30H41N3O6.C9H17NO/c1-19(2)27(33(6)21(4)34)18-28(39-22(5)35)25-14-11-15-26(32-25)29(36)31-24(16-20(3)30(37)38-7)17-23-12-9-8-10-13-23;1-3-9(11)8-6-4-5-7-10(8)2/h8-15,19-20,24,27-28H,16-18H2,1-7H3,(H,31,36);8H,3-7H2,1-2H3/t20-,24+,27+,28+;8-/m01/s1.
What are the key properties of methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one has a molecular weight of 694.91 g/mol, XLogP of 5.57, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[6-[(1R,3R)-3-[acetyl(methyl)amino]-1-acetyloxy-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;1-[(2R)-1-methylpiperidin-2-yl]propan-1-one is sourced from PubChem (CID 160887471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).