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

C30H54N2O5 — CID 70044081

IUPAC(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(C[C@@H](O)C1CCCCC1)C(=O)[C@@H](CC(N)=O)CC1CC1
InChIInChI=1S/C30H54N2O5/c1-20(2)15-26(33)29(36)25(17-21-9-5-3-6-10-21)32(19-27(34)23-11-7-4-8-12-23)30(37)24(18-28(31)35)16-22-13-14-22/h20-27,29,33-34,36H,3-19H2,1-2H3,(H2,31,35)/t24-,25+,26+,27-,29-/m1/s1
InChIKeyCIRFNSBGUDLGND-YDDKNALCSA-N
MW522.77 g/mol
LogP4.15
Rot. Bonds15

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

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide (PubChem CID 70044081) has the molecular formula C30H54N2O5 and a molecular weight of 522.77 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide
PubChem CID70044081
Molecular FormulaC30H54N2O5
Molecular Weight522.77 g/mol
Exact Mass522.40
IUPAC Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(C[C@@H](O)C1CCCCC1)C(=O)[C@@H](CC(N)=O)CC1CC1
InChIInChI=1S/C30H54N2O5/c1-20(2)15-26(33)29(36)25(17-21-9-5-3-6-10-21)32(19-27(34)23-11-7-4-8-12-23)30(37)24(18-28(31)35)16-22-13-14-22/h20-27,29,33-34,36H,3-19H2,1-2H3,(H2,31,35)/t24-,25+,26+,27-,29-/m1/s1
InChIKeyCIRFNSBGUDLGND-YDDKNALCSA-N
XLogP4.15
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.77
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
CID 67840502
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 70077191
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide
CID 70075597
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
CID 18643833
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 70075686
(4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one
CID 67566331
(2S)-2-(cyclopropylmethyl)butanediamide
CID 70062337
2-(cyclopropylmethyl)butanediamide
CID 21468650
(2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide
CID 67719123

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide?
The IUPAC name of (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) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(C[C@@H](O)C1CCCCC1)C(=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]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide?
The InChIKey is CIRFNSBGUDLGND-YDDKNALCSA-N. The full InChI is InChI=1S/C30H54N2O5/c1-20(2)15-26(33)29(36)25(17-21-9-5-3-6-10-21)32(19-27(34)23-11-7-4-8-12-23)30(37)24(18-28(31)35)16-22-13-14-22/h20-27,29,33-34,36H,3-19H2,1-2H3,(H2,31,35)/t24-,25+,26+,27-,29-/m1/s1.
What are the key properties of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide?
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide has a molecular weight of 522.77 g/mol, XLogP of 4.15, 15 rotatable bonds, 4 hydrogen bond donors, and 5 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]-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-2-(cyclopropylmethyl)butanediamide is sourced from PubChem (CID 70044081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).