[[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate

C31H51N3O6S — CID 157443840

IUPAC[[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
SMILESCCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C)cs1)C(C)C
InChIInChI=1S/C31H51N3O6S/c1-9-13-29(37)39-19-34(26(20(3)4)17-28(40-23(7)35)30-32-22(6)18-41-30)31(38)24(21(5)10-2)16-27(36)25-14-11-12-15-33(25)8/h18,20-21,24-26,28H,9-17,19H2,1-8H3/t21?,24-,25+,26+,28+/m0/s1
InChIKeyIPCWBPUZDBWFAE-CZFVTNSGSA-N
MW593.83 g/mol
LogP5.71
Rot. Bonds16

About [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate

[[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate (PubChem CID 157443840) has the molecular formula C31H51N3O6S and a molecular weight of 593.83 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate.

Molecular Properties

Compound Name[[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
PubChem CID157443840
Molecular FormulaC31H51N3O6S
Molecular Weight593.83 g/mol
Exact Mass593.35
IUPAC Name[[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
SMILESCCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C)cs1)C(C)C
InChIInChI=1S/C31H51N3O6S/c1-9-13-29(37)39-19-34(26(20(3)4)17-28(40-23(7)35)30-32-22(6)18-41-30)31(38)24(21(5)10-2)16-27(36)25-14-11-12-15-33(25)8/h18,20-21,24-26,28H,9-17,19H2,1-8H3/t21?,24-,25+,26+,28+/m0/s1
InChIKeyIPCWBPUZDBWFAE-CZFVTNSGSA-N
XLogP5.71
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate with MolForge

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Launch Full Analysis

Related Compounds

[[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate
CID 58119976
2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 158451914
[[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
CID 159326501
methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 158477343
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 158332635
ethyl 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-carboxylate
CID 160864893
2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 159466692
[(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 58122492
(2R)-3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-2-methylpropanoic acid
CID 157352869
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate
CID 90196205
(2R,6S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-ethyl-4-oxoheptanedioic acid
CID 158692881
(2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 162903947

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?
The IUPAC name of [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate (CID 157443840) is [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate.
What is the SMILES notation for [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?
The canonical SMILES for [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C)cs1)C(C)C.
What is the InChIKey of [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?
The InChIKey is IPCWBPUZDBWFAE-CZFVTNSGSA-N. The full InChI is InChI=1S/C31H51N3O6S/c1-9-13-29(37)39-19-34(26(20(3)4)17-28(40-23(7)35)30-32-22(6)18-41-30)31(38)24(21(5)10-2)16-27(36)25-14-11-12-15-33(25)8/h18,20-21,24-26,28H,9-17,19H2,1-8H3/t21?,24-,25+,26+,28+/m0/s1.
What are the key properties of [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?
[[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate has a molecular weight of 593.83 g/mol, XLogP of 5.71, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R)-1-acetyloxy-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 157443840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).