(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

C33H56N4O5S — CID 70075686

IUPAC(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CCCCC1)C(=O)[C@H](CC(=O)NCC(=O)N(C)C)Cc1cscn1
InChIInChI=1S/C33H56N4O5S/c1-23(2)15-29(38)32(41)28(16-24-11-7-5-8-12-24)37(20-25-13-9-6-10-14-25)33(42)26(17-27-21-43-22-35-27)18-30(39)34-19-31(40)36(3)4/h21-26,28-29,32,38,41H,5-20H2,1-4H3,(H,34,39)/t26-,28-,29-,32+/m0/s1
InChIKeyFJEDAJFFXQBGAA-FHGVHELMSA-N
MW620.90 g/mol
LogP4.41
Rot. Bonds16

About (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

(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 (PubChem CID 70075686) has the molecular formula C33H56N4O5S and a molecular weight of 620.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70075686
Molecular FormulaC33H56N4O5S
Molecular Weight620.90 g/mol
Exact Mass620.40
IUPAC Name(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CCCCC1)C(=O)[C@H](CC(=O)NCC(=O)N(C)C)Cc1cscn1
InChIInChI=1S/C33H56N4O5S/c1-23(2)15-29(38)32(41)28(16-24-11-7-5-8-12-24)37(20-25-13-9-6-10-14-25)33(42)26(17-27-21-43-22-35-27)18-30(39)34-19-31(40)36(3)4/h21-26,28-29,32,38,41H,5-20H2,1-4H3,(H,34,39)/t26-,28-,29-,32+/m0/s1
InChIKeyFJEDAJFFXQBGAA-FHGVHELMSA-N
XLogP4.41
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.90
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CCCCC1)C(=O)[C@H](CC(=O)NCC(=O)N(C)C)Cc1cscn1.
What is the InChIKey of (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?
The InChIKey is FJEDAJFFXQBGAA-FHGVHELMSA-N. The full InChI is InChI=1S/C33H56N4O5S/c1-23(2)15-29(38)32(41)28(16-24-11-7-5-8-12-24)37(20-25-13-9-6-10-14-25)33(42)26(17-27-21-43-22-35-27)18-30(39)34-19-31(40)36(3)4/h21-26,28-29,32,38,41H,5-20H2,1-4H3,(H,34,39)/t26-,28-,29-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.90 g/mol, XLogP of 4.41, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70075686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).