(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide

C34H52N4O5S — CID 101004278

IUPAC(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1cscn1
InChIInChI=1S/C34H52N4O5S/c1-23(2)16-30(39)33(42)29(17-25-12-8-6-9-13-25)36-34(43)27(18-28-21-44-22-35-28)19-31(40)38(20-32(41)37(4)5)24(3)26-14-10-7-11-15-26/h7,10-11,14-15,21-25,27,29-30,33,39,42H,6,8-9,12-13,16-20H2,1-5H3,(H,36,43)/t24-,27-,29-,30-,33+/m0/s1
InChIKeyOBKLHQONFGKQAE-NPDLGHHVSA-N
MW628.88 g/mol
LogP4.59
Rot. Bonds16

About (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide

(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide (PubChem CID 101004278) has the molecular formula C34H52N4O5S and a molecular weight of 628.88 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-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'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
PubChem CID101004278
Molecular FormulaC34H52N4O5S
Molecular Weight628.88 g/mol
Exact Mass628.37
IUPAC Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1cscn1
InChIInChI=1S/C34H52N4O5S/c1-23(2)16-30(39)33(42)29(17-25-12-8-6-9-13-25)36-34(43)27(18-28-21-44-22-35-28)19-31(40)38(20-32(41)37(4)5)24(3)26-14-10-7-11-15-26/h7,10-11,14-15,21-25,27,29-30,33,39,42H,6,8-9,12-13,16-20H2,1-5H3,(H,36,43)/t24-,27-,29-,30-,33+/m0/s1
InChIKeyOBKLHQONFGKQAE-NPDLGHHVSA-N
XLogP4.59
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.88
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-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'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide (CID 101004278) is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-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'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-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'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1cscn1.
What is the InChIKey of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide?
The InChIKey is OBKLHQONFGKQAE-NPDLGHHVSA-N. The full InChI is InChI=1S/C34H52N4O5S/c1-23(2)16-30(39)33(42)29(17-25-12-8-6-9-13-25)36-34(43)27(18-28-21-44-22-35-28)19-31(40)38(20-32(41)37(4)5)24(3)26-14-10-7-11-15-26/h7,10-11,14-15,21-25,27,29-30,33,39,42H,6,8-9,12-13,16-20H2,1-5H3,(H,36,43)/t24-,27-,29-,30-,33+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide?
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide has a molecular weight of 628.88 g/mol, XLogP of 4.59, 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'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide is sourced from PubChem (CID 101004278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).