1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate

C36H46N6O5S2 — CID 515838

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate
SMILESCCCN(Cc1csc(C(C)C)n1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C36H46N6O5S2/c1-4-15-42(21-29-23-48-34(40-29)25(2)3)35(45)38-20-33(44)39-28(16-26-11-7-5-8-12-26)18-32(43)31(17-27-13-9-6-10-14-27)41-36(46)47-22-30-19-37-24-49-30/h5-14,19,23-25,28,31-32,43H,4,15-18,20-22H2,1-3H3,(H,38,45)(H,39,44)(H,41,46)/t28-,31-,32-/m0/s1
InChIKeyWDDXAKUUBDSXBK-MHDHXZMLSA-N
MW706.93 g/mol
LogP5.66
Rot. Bonds18

About 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate (PubChem CID 515838) has the molecular formula C36H46N6O5S2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate
PubChem CID515838
Molecular FormulaC36H46N6O5S2
Molecular Weight706.93 g/mol
Exact Mass706.30
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate
SMILESCCCN(Cc1csc(C(C)C)n1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C36H46N6O5S2/c1-4-15-42(21-29-23-48-34(40-29)25(2)3)35(45)38-20-33(44)39-28(16-26-11-7-5-8-12-26)18-32(43)31(17-27-13-9-6-10-14-27)41-36(46)47-22-30-19-37-24-49-30/h5-14,19,23-25,28,31-32,43H,4,15-18,20-22H2,1-3H3,(H,38,45)(H,39,44)(H,41,46)/t28-,31-,32-/m0/s1
InChIKeyWDDXAKUUBDSXBK-MHDHXZMLSA-N
XLogP5.66
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate (CID 515838) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate is CCCN(Cc1csc(C(C)C)n1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate?
The InChIKey is WDDXAKUUBDSXBK-MHDHXZMLSA-N. The full InChI is InChI=1S/C36H46N6O5S2/c1-4-15-42(21-29-23-48-34(40-29)25(2)3)35(45)38-20-33(44)39-28(16-26-11-7-5-8-12-26)18-32(43)31(17-27-13-9-6-10-14-27)41-36(46)47-22-30-19-37-24-49-30/h5-14,19,23-25,28,31-32,43H,4,15-18,20-22H2,1-3H3,(H,38,45)(H,39,44)(H,41,46)/t28-,31-,32-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate has a molecular weight of 706.93 g/mol, XLogP of 5.66, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]acetyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 515838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).