(2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide

C22H37N3O4S — CID 67719123

IUPAC(2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@@H](O)CN(CC1CCCCC1)C(=O)[C@@H](CC(N)=O)Cc1nccs1
InChIInChI=1S/C22H37N3O4S/c1-15(2)10-18(26)19(27)14-25(13-16-6-4-3-5-7-16)22(29)17(11-20(23)28)12-21-24-8-9-30-21/h8-9,15-19,26-27H,3-7,10-14H2,1-2H3,(H2,23,28)/t17-,18-,19-/m0/s1
InChIKeyILADNARUCLGGFU-FHWLQOOXSA-N
MW439.62 g/mol
LogP2.35
Rot. Bonds12

About (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide

(2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide (PubChem CID 67719123) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide
PubChem CID67719123
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name(2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@@H](O)CN(CC1CCCCC1)C(=O)[C@@H](CC(N)=O)Cc1nccs1
InChIInChI=1S/C22H37N3O4S/c1-15(2)10-18(26)19(27)14-25(13-16-6-4-3-5-7-16)22(29)17(11-20(23)28)12-21-24-8-9-30-21/h8-9,15-19,26-27H,3-7,10-14H2,1-2H3,(H2,23,28)/t17-,18-,19-/m0/s1
InChIKeyILADNARUCLGGFU-FHWLQOOXSA-N
XLogP2.35
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide
CID 70076360
(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
1-cyclohexyl-3-(1,3-thiazol-2-yl)propan-2-amine
CID 105014924
1-cyclohexyl-2-(1,3-thiazol-2-yl)ethanol
CID 79824321
(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)-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
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
CID 67840502
[1-cyclooctyl-2-(1,3-thiazol-2-yl)ethyl]hydrazine
CID 105255195
[1-cycloheptyl-2-(1,3-thiazol-2-yl)ethyl]hydrazine
CID 105232079
2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide
CID 57158155
N-cyclohexyl-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 78834174
N-(cyclohexylmethyl)-3-cyclopentyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 42771456

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide (CID 67719123) is (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide is CC(C)C[C@H](O)[C@@H](O)CN(CC1CCCCC1)C(=O)[C@@H](CC(N)=O)Cc1nccs1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide?
The InChIKey is ILADNARUCLGGFU-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-15(2)10-18(26)19(27)14-25(13-16-6-4-3-5-7-16)22(29)17(11-20(23)28)12-21-24-8-9-30-21/h8-9,15-19,26-27H,3-7,10-14H2,1-2H3,(H2,23,28)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide?
(2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide has a molecular weight of 439.62 g/mol, XLogP of 2.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-N-[(2S,3S)-2,3-dihydroxy-5-methylhexyl]-2-(1,3-thiazol-2-ylmethyl)butanediamide is sourced from PubChem (CID 67719123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).