(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-imidazol-1-yl-1-oxopropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide

C39H56N6O5 — CID 10009841

IUPAC(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-imidazol-1-yl-1-oxopropan-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](Cn1ccnc1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C39H56N6O5/c1-28(2)22-35(46)37(48)33(24-30-14-8-5-9-15-30)42-39(50)34(26-45-21-19-40-27-45)43-38(49)31(23-29-12-6-4-7-13-29)25-36(47)44(3)20-17-32-16-10-11-18-41-32/h4,6-7,10-13,16,18-19,21,27-28,30-31,33-35,37,46,48H,5,8-9,14-15,17,20,22-26H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1
InChIKeyHAEMUQLHGYOSRB-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]-3-imidazol-1-yl-1-oxopropan-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]-3-imidazol-1-yl-1-oxopropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide (PubChem CID 10009841) 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]-3-imidazol-1-yl-1-oxopropan-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]-3-imidazol-1-yl-1-oxopropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide
PubChem CID10009841
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]-3-imidazol-1-yl-1-oxopropan-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](Cn1ccnc1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C39H56N6O5/c1-28(2)22-35(46)37(48)33(24-30-14-8-5-9-15-30)42-39(50)34(26-45-21-19-40-27-45)43-38(49)31(23-29-12-6-4-7-13-29)25-36(47)44(3)20-17-32-16-10-11-18-41-32/h4,6-7,10-13,16,18-19,21,27-28,30-31,33-35,37,46,48H,5,8-9,14-15,17,20,22-26H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1
InChIKeyHAEMUQLHGYOSRB-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]-3-imidazol-1-yl-1-oxopropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide with MolForge

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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]-3-imidazol-1-yl-1-oxopropan-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]-3-imidazol-1-yl-1-oxopropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide (CID 10009841) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-imidazol-1-yl-1-oxopropan-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]-3-imidazol-1-yl-1-oxopropan-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]-3-imidazol-1-yl-1-oxopropan-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](Cn1ccnc1)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]-3-imidazol-1-yl-1-oxopropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide?
The InChIKey is HAEMUQLHGYOSRB-ZHODSEKVSA-N. The full InChI is InChI=1S/C39H56N6O5/c1-28(2)22-35(46)37(48)33(24-30-14-8-5-9-15-30)42-39(50)34(26-45-21-19-40-27-45)43-38(49)31(23-29-12-6-4-7-13-29)25-36(47)44(3)20-17-32-16-10-11-18-41-32/h4,6-7,10-13,16,18-19,21,27-28,30-31,33-35,37,46,48H,5,8-9,14-15,17,20,22-26H2,1-3H3,(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]-3-imidazol-1-yl-1-oxopropan-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]-3-imidazol-1-yl-1-oxopropan-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]-3-imidazol-1-yl-1-oxopropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide is sourced from PubChem (CID 10009841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).