(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide

C37H54N6O5S — CID 10484822

IUPAC(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1cccn1)Cc1ccccc1
InChIInChI=1S/C37H54N6O5S/c1-26(2)19-33(44)35(46)31(21-28-13-8-5-9-14-28)40-37(48)32(23-30-24-49-25-38-30)41-36(47)29(20-27-11-6-4-7-12-27)22-34(45)42(3)17-18-43-16-10-15-39-43/h4,6-7,10-12,15-16,24-26,28-29,31-33,35,44,46H,5,8-9,13-14,17-23H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1
InChIKeyXYAOQVSQLNESBZ-AJISXOSTSA-N
MW694.94 g/mol
LogP4.00
Rot. Bonds19

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide (PubChem CID 10484822) has the molecular formula C37H54N6O5S and a molecular weight of 694.94 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide
PubChem CID10484822
Molecular FormulaC37H54N6O5S
Molecular Weight694.94 g/mol
Exact Mass694.39
IUPAC Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1cccn1)Cc1ccccc1
InChIInChI=1S/C37H54N6O5S/c1-26(2)19-33(44)35(46)31(21-28-13-8-5-9-14-28)40-37(48)32(23-30-24-49-25-38-30)41-36(47)29(20-27-11-6-4-7-12-27)22-34(45)42(3)17-18-43-16-10-15-39-43/h4,6-7,10-12,15-16,24-26,28-29,31-33,35,44,46H,5,8-9,13-14,17-23H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1
InChIKeyXYAOQVSQLNESBZ-AJISXOSTSA-N
XLogP4.00
TPSA149.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.94
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide with MolForge

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Related Compounds

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide
CID 9987285
(2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2R)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 44340323
(2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)-2,3-dihydroxy-4-((R)-2-(2-methylthiazol-4-yl)pyrrolidin-1-yl)-4-oxobutanamide
CID 54586704
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-pyridin-2-ylethyl)butanediamide
CID 10055443
2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-3-[methyl-(2-pyridin-2-yl-ethyl)-sulfamoyl]-propionamide
CID 10101521
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[3-(dimethylamino)propyl]-N'-methylbutanediamide
CID 10394843
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide
CID 10395018
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide
CID 10416925
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide
CID 10440018
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10462138
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide
CID 11765209
(2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
CID 10439963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide (CID 10484822) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1cccn1)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide?
The InChIKey is XYAOQVSQLNESBZ-AJISXOSTSA-N. The full InChI is InChI=1S/C37H54N6O5S/c1-26(2)19-33(44)35(46)31(21-28-13-8-5-9-14-28)40-37(48)32(23-30-24-49-25-38-30)41-36(47)29(20-27-11-6-4-7-12-27)22-34(45)42(3)17-18-43-16-10-15-39-43/h4,6-7,10-12,15-16,24-26,28-29,31-33,35,44,46H,5,8-9,13-14,17-23H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide?
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide has a molecular weight of 694.94 g/mol, XLogP of 4.00, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyrazol-1-ylethyl)butanediamide is sourced from PubChem (CID 10484822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).