2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid

C37H57N7O6S — CID 123193169

IUPAC2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)NC(CC(NC(=O)NC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C37H57N7O6S/c1-8-23(4)31(43-33(46)30-16-12-13-17-44(30)7)34(47)40-27(22(2)3)20-28(42-37(50)38-6)35-41-29(21-51-35)32(45)39-26(18-24(5)36(48)49)19-25-14-10-9-11-15-25/h9-11,14-15,21-24,26-28,30-31H,8,12-13,16-20H2,1-7H3,(H,39,45)(H,40,47)(H,43,46)(H,48,49)(H2,38,42,50)
InChIKeyGRLRAGHHISESDY-UHFFFAOYSA-N
MW727.97 g/mol
LogP4.11
Rot. Bonds18

About 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid

2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 123193169) has the molecular formula C37H57N7O6S and a molecular weight of 727.97 g/mol. Its IUPAC name is 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID123193169
Molecular FormulaC37H57N7O6S
Molecular Weight727.97 g/mol
Exact Mass727.41
IUPAC Name2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)NC(CC(NC(=O)NC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C37H57N7O6S/c1-8-23(4)31(43-33(46)30-16-12-13-17-44(30)7)34(47)40-27(22(2)3)20-28(42-37(50)38-6)35-41-29(21-51-35)32(45)39-26(18-24(5)36(48)49)19-25-14-10-9-11-15-25/h9-11,14-15,21-24,26-28,30-31H,8,12-13,16-20H2,1-7H3,(H,39,45)(H,40,47)(H,43,46)(H,48,49)(H2,38,42,50)
InChIKeyGRLRAGHHISESDY-UHFFFAOYSA-N
XLogP4.11
TPSA181.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.97
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid with MolForge

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Related Compounds

(2R,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(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 72722977
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 155201930
(2S,4S)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[[(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 72723243
(2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(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 118033863
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
(2S,4R)-4-[[2-[(1S,3S)-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 138456077
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456061
2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 137407012
4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 169493684
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 130364552
(2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 156516056
2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 74947484

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 123193169) is 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is CCC(C)C(NC(=O)C1CCCCN1C)C(=O)NC(CC(NC(=O)NC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is GRLRAGHHISESDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N7O6S/c1-8-23(4)31(43-33(46)30-16-12-13-17-44(30)7)34(47)40-27(22(2)3)20-28(42-37(50)38-6)35-41-29(21-51-35)32(45)39-26(18-24(5)36(48)49)19-25-14-10-9-11-15-25/h9-11,14-15,21-24,26-28,30-31H,8,12-13,16-20H2,1-7H3,(H,39,45)(H,40,47)(H,43,46)(H,48,49)(H2,38,42,50).
What are the key properties of 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 727.97 g/mol, XLogP of 4.11, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-[4-methyl-1-(methylcarbamoylamino)-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 123193169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).