N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide

C39H62N6O4S — CID 54007286

IUPACN'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide
SMILESCC(C)CC[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1
InChIInChI=1S/C39H62N6O4S/c1-29(2)17-18-35(46)34(24-30-12-6-4-7-13-30)45(26-33-28-50-39(40)42-33)37(48)20-19-36(47)44(25-31-14-8-5-9-15-31)27-38(49)43(3)23-21-32-16-10-11-22-41-32/h10-11,16,22,28-31,34-35,46H,4-9,12-15,17-21,23-27H2,1-3H3,(H2,40,42)/t34-,35-/m0/s1
InChIKeyKPUDCFGBLKQNMY-PXLJZGITSA-N
MW711.03 g/mol
LogP6.48
Rot. Bonds19

About N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide

N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide (PubChem CID 54007286) has the molecular formula C39H62N6O4S and a molecular weight of 711.03 g/mol. Its IUPAC name is N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide.

Molecular Properties

Compound NameN'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide
PubChem CID54007286
Molecular FormulaC39H62N6O4S
Molecular Weight711.03 g/mol
Exact Mass710.46
IUPAC NameN'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide
SMILESCC(C)CC[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1
InChIInChI=1S/C39H62N6O4S/c1-29(2)17-18-35(46)34(24-30-12-6-4-7-13-30)45(26-33-28-50-39(40)42-33)37(48)20-19-36(47)44(25-31-14-8-5-9-15-31)27-38(49)43(3)23-21-32-16-10-11-22-41-32/h10-11,16,22,28-31,34-35,46H,4-9,12-15,17-21,23-27H2,1-3H3,(H2,40,42)/t34-,35-/m0/s1
InChIKeyKPUDCFGBLKQNMY-PXLJZGITSA-N
XLogP6.48
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.03
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide with MolForge

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Related Compounds

N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide
CID 54352616
N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide
CID 54171180
N-[(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-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
CID 54118483
N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide
CID 54188073
propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate
CID 54020021
methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate
CID 11113561
N-methyl-3-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 45178210
N-methyl-N-(2-pyridin-2-ylethyl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 134017603
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111095936
N-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-pyridin-2-ylethanamine
CID 171130428
3-(3-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43309212
2-(3-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 106590813

Frequently Asked Questions

What is the IUPAC name of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide?
The IUPAC name of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide (CID 54007286) is N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide.
What is the SMILES notation for N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide?
The canonical SMILES for N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide is CC(C)CC[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1.
What is the InChIKey of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide?
The InChIKey is KPUDCFGBLKQNMY-PXLJZGITSA-N. The full InChI is InChI=1S/C39H62N6O4S/c1-29(2)17-18-35(46)34(24-30-12-6-4-7-13-30)45(26-33-28-50-39(40)42-33)37(48)20-19-36(47)44(25-31-14-8-5-9-15-31)27-38(49)43(3)23-21-32-16-10-11-22-41-32/h10-11,16,22,28-31,34-35,46H,4-9,12-15,17-21,23-27H2,1-3H3,(H2,40,42)/t34-,35-/m0/s1.
What are the key properties of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide?
N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide has a molecular weight of 711.03 g/mol, XLogP of 6.48, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 54007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).