(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide

C39H48N4O6S2 — CID 3010362

IUPAC(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CSC1=S
InChIInChI=1S/C39H48N4O6S2/c1-25(2)18-32(41-34(45)22-43-36(47)24-51-39(43)50)38(48)42-31(20-29-16-9-6-10-17-29)33(44)21-30(19-28-14-7-5-8-15-28)40-35(46)23-49-37-26(3)12-11-13-27(37)4/h5-17,25,30-33,44H,18-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t30-,31-,32-,33-/m0/s1
InChIKeyQXIIUCDZCBTITA-YRCZKMHPSA-N
MW732.97 g/mol
LogP4.28
Rot. Bonds18

About (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide

(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide (PubChem CID 3010362) has the molecular formula C39H48N4O6S2 and a molecular weight of 732.97 g/mol. Its IUPAC name is (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide
PubChem CID3010362
Molecular FormulaC39H48N4O6S2
Molecular Weight732.97 g/mol
Exact Mass732.30
IUPAC Name(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CSC1=S
InChIInChI=1S/C39H48N4O6S2/c1-25(2)18-32(41-34(45)22-43-36(47)24-51-39(43)50)38(48)42-31(20-29-16-9-6-10-17-29)33(44)21-30(19-28-14-7-5-8-15-28)40-35(46)23-49-37-26(3)12-11-13-27(37)4/h5-17,25,30-33,44H,18-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t30-,31-,32-,33-/m0/s1
InChIKeyQXIIUCDZCBTITA-YRCZKMHPSA-N
XLogP4.28
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.97
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide (CID 3010362) is (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CSC1=S.
What is the InChIKey of (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide?
The InChIKey is QXIIUCDZCBTITA-YRCZKMHPSA-N. The full InChI is InChI=1S/C39H48N4O6S2/c1-25(2)18-32(41-34(45)22-43-36(47)24-51-39(43)50)38(48)42-31(20-29-16-9-6-10-17-29)33(44)21-30(19-28-14-7-5-8-15-28)40-35(46)23-49-37-26(3)12-11-13-27(37)4/h5-17,25,30-33,44H,18-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide?
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide has a molecular weight of 732.97 g/mol, XLogP of 4.28, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 3010362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).