(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide

C22H40N2O4 — CID 67840502

IUPAC(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)CC1CC1
InChIInChI=1S/C22H40N2O4/c1-14(2)10-19(25)21(27)18(12-15-6-4-3-5-7-15)24-22(28)17(13-20(23)26)11-16-8-9-16/h14-19,21,25,27H,3-13H2,1-2H3,(H2,23,26)(H,24,28)/t17-,18+,19+,21-/m1/s1
InChIKeyJPAWDIKQCQCCOT-XODKDNOYSA-N
MW396.57 g/mol
LogP2.50
Rot. Bonds12

About (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide (PubChem CID 67840502) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
PubChem CID67840502
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)CC1CC1
InChIInChI=1S/C22H40N2O4/c1-14(2)10-19(25)21(27)18(12-15-6-4-3-5-7-15)24-22(28)17(13-20(23)26)11-16-8-9-16/h14-19,21,25,27H,3-13H2,1-2H3,(H2,23,26)(H,24,28)/t17-,18+,19+,21-/m1/s1
InChIKeyJPAWDIKQCQCCOT-XODKDNOYSA-N
XLogP2.50
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide
CID 70044474
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
CID 10458991
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide
CID 70044081
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10456779
(2R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-6-phenylhexanamide
CID 18655448
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 70044699
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
CID 18643833
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide
CID 70075169
2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide?
The IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide (CID 67840502) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)CC1CC1.
What is the InChIKey of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide?
The InChIKey is JPAWDIKQCQCCOT-XODKDNOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-14(2)10-19(25)21(27)18(12-15-6-4-3-5-7-15)24-22(28)17(13-20(23)26)11-16-8-9-16/h14-19,21,25,27H,3-13H2,1-2H3,(H2,23,26)(H,24,28)/t17-,18+,19+,21-/m1/s1.
What are the key properties of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide?
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide has a molecular weight of 396.57 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide is sourced from PubChem (CID 67840502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).