(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

C39H56N6O5 — CID 11765209

IUPAC(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C39H56N6O5/c1-28(2)23-35(46)37(48)33(25-30-15-8-5-9-16-30)42-39(50)34(27-45-21-12-20-41-45)43-38(49)31(24-29-13-6-4-7-14-29)26-36(47)44(3)22-18-32-17-10-11-19-40-32/h4,6-7,10-14,17,19-21,28,30-31,33-35,37,46,48H,5,8-9,15-16,18,22-27H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1
InChIKeyLLQOKDMNSXHJQQ-ZHODSEKVSA-N
MW688.91 g/mol
LogP3.94
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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide

(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 (PubChem CID 11765209) has the molecular formula C39H56N6O5 and a molecular weight of 688.91 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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide
PubChem CID11765209
Molecular FormulaC39H56N6O5
Molecular Weight688.91 g/mol
Exact Mass688.43
IUPAC Name(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C39H56N6O5/c1-28(2)23-35(46)37(48)33(25-30-15-8-5-9-16-30)42-39(50)34(27-45-21-12-20-41-45)43-38(49)31(24-29-13-6-4-7-14-29)26-36(47)44(3)22-18-32-17-10-11-19-40-32/h4,6-7,10-14,17,19-21,28,30-31,33-35,37,46,48H,5,8-9,15-16,18,22-27H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1
InChIKeyLLQOKDMNSXHJQQ-ZHODSEKVSA-N
XLogP3.94
TPSA149.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.91
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

Abbott 77003
CID 64999
A 76889
CID 72357
A 76928
CID 446148
(2s,2's)-N,N'-[(2s,3s,4s,5s)-1-Cyclohexyl-3,4-Dihydroxy-6-Phenylhexane-2,5-Diyl]bis[3-Methyl-2-({[methyl(Pyridin-2-Ylmethyl)amino]carbonyl}amino)butanamide]
CID 15942654
(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
(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
(2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide
CID 15714121
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 44340246
(2S)-N-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 44340360
(2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R)-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide
CID 44340592
(2R)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanamide
CID 44340676
{1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-pyrazol-1-yl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 90662853

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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide (CID 11765209) is (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.
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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide?
The InChIKey is LLQOKDMNSXHJQQ-ZHODSEKVSA-N. The full InChI is InChI=1S/C39H56N6O5/c1-28(2)23-35(46)37(48)33(25-30-15-8-5-9-16-30)42-39(50)34(27-45-21-12-20-41-45)43-38(49)31(24-29-13-6-4-7-14-29)26-36(47)44(3)22-18-32-17-10-11-19-40-32/h4,6-7,10-14,17,19-21,28,30-31,33-35,37,46,48H,5,8-9,15-16,18,22-27H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide?
(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 has a molecular weight of 688.91 g/mol, XLogP of 3.94, 19 rotatable bonds, 4 hydrogen bond donors, and 8 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-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide is sourced from PubChem (CID 11765209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).