2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide

C80H126N10O10S2 — CID 161237617

IUPAC2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(C)=O)cs1)C(C)C.CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(C)=O)cs1
InChIInChI=1S/C41H65N5O5S.C39H61N5O5S/c1-10-21-46(41(50)37(28(6)11-2)44-39(49)34-20-16-17-22-45(34)9)35(27(4)5)25-36(51-12-3)40-43-33(26-52-40)38(48)42-32(23-29(7)30(8)47)24-31-18-14-13-15-19-31;1-10-26(5)35(42-37(47)32-19-15-16-20-43(32)8)39(48)44(9)33(25(3)4)23-34(49-11-2)38-41-31(24-50-38)36(46)40-30(21-27(6)28(7)45)22-29-17-13-12-14-18-29/h13-15,18-19,26-29,32,34-37H,10-12,16-17,20-25H2,1-9H3,(H,42,48)(H,44,49);12-14,17-18,24-27,30,32-35H,10-11,15-16,19-23H2,1-9H3,(H,40,46)(H,42,47)/t28-,29-,32+,34+,35+,36+,37-;26-,27-,30+,32+,33+,34+,35-/m00/s1
InChIKeyUZOUUWVUHBGGQF-VZMDJCOSSA-N
MW1452.08 g/mol
LogP12.91
Rot. Bonds40

About 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 161237617) has the molecular formula C80H126N10O10S2 and a molecular weight of 1452.08 g/mol. Its IUPAC name is 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID161237617
Molecular FormulaC80H126N10O10S2
Molecular Weight1452.08 g/mol
Exact Mass1450.91
IUPAC Name2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(C)=O)cs1)C(C)C.CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(C)=O)cs1
InChIInChI=1S/C41H65N5O5S.C39H61N5O5S/c1-10-21-46(41(50)37(28(6)11-2)44-39(49)34-20-16-17-22-45(34)9)35(27(4)5)25-36(51-12-3)40-43-33(26-52-40)38(48)42-32(23-29(7)30(8)47)24-31-18-14-13-15-19-31;1-10-26(5)35(42-37(47)32-19-15-16-20-43(32)8)39(48)44(9)33(25(3)4)23-34(49-11-2)38-41-31(24-50-38)36(46)40-30(21-27(6)28(7)45)22-29-17-13-12-14-18-29/h13-15,18-19,26-29,32,34-37H,10-12,16-17,20-25H2,1-9H3,(H,42,48)(H,44,49);12-14,17-18,24-27,30,32-35H,10-11,15-16,19-23H2,1-9H3,(H,40,46)(H,42,47)/t28-,29-,32+,34+,35+,36+,37-;26-,27-,30+,32+,33+,34+,35-/m00/s1
InChIKeyUZOUUWVUHBGGQF-VZMDJCOSSA-N
XLogP12.91
TPSA241.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.08
LogP ≤ 512.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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-[(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-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456062
benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate
CID 146513074
[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 59197625
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
prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-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-phenylpentanoate
CID 175981103
(2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 118283820
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130457974

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide (CID 161237617) is 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide is CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(C)=O)cs1)C(C)C.CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(C)=O)cs1.
What is the InChIKey of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UZOUUWVUHBGGQF-VZMDJCOSSA-N. The full InChI is InChI=1S/C41H65N5O5S.C39H61N5O5S/c1-10-21-46(41(50)37(28(6)11-2)44-39(49)34-20-16-17-22-45(34)9)35(27(4)5)25-36(51-12-3)40-43-33(26-52-40)38(48)42-32(23-29(7)30(8)47)24-31-18-14-13-15-19-31;1-10-26(5)35(42-37(47)32-19-15-16-20-43(32)8)39(48)44(9)33(25(3)4)23-34(49-11-2)38-41-31(24-50-38)36(46)40-30(21-27(6)28(7)45)22-29-17-13-12-14-18-29/h13-15,18-19,26-29,32,34-37H,10-12,16-17,20-25H2,1-9H3,(H,42,48)(H,44,49);12-14,17-18,24-27,30,32-35H,10-11,15-16,19-23H2,1-9H3,(H,40,46)(H,42,47)/t28-,29-,32+,34+,35+,36+,37-;26-,27-,30+,32+,33+,34+,35-/m00/s1.
What are the key properties of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1452.08 g/mol, XLogP of 12.91, 40 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 161237617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).