1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H48N6O5S2 — CID 515839

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)CN(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/C37H48N6O5S2/c1-25(2)20-43(21-30-23-49-35(41-30)26(3)4)36(46)39-19-34(45)40-29(15-27-11-7-5-8-12-27)17-33(44)32(16-28-13-9-6-10-14-28)42-37(47)48-22-31-18-38-24-50-31/h5-14,18,23-26,29,32-33,44H,15-17,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t29-,32-,33-/m0/s1
InChIKeyPUHGSQFKLZKRNV-LENAEUCASA-N
MW720.96 g/mol
LogP5.91
Rot. Bonds18

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

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 515839) has the molecular formula C37H48N6O5S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID515839
Molecular FormulaC37H48N6O5S2
Molecular Weight720.96 g/mol
Exact Mass720.31
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)CN(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/C37H48N6O5S2/c1-25(2)20-43(21-30-23-49-35(41-30)26(3)4)36(46)39-19-34(45)40-29(15-27-11-7-5-8-12-27)17-33(44)32(16-28-13-9-6-10-14-28)42-37(47)48-22-31-18-38-24-50-31/h5-14,18,23-26,29,32-33,44H,15-17,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t29-,32-,33-/m0/s1
InChIKeyPUHGSQFKLZKRNV-LENAEUCASA-N
XLogP5.91
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-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-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 515839) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)CN(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-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is PUHGSQFKLZKRNV-LENAEUCASA-N. The full InChI is InChI=1S/C37H48N6O5S2/c1-25(2)20-43(21-30-23-49-35(41-30)26(3)4)36(46)39-19-34(45)40-29(15-27-11-7-5-8-12-27)17-33(44)32(16-28-13-9-6-10-14-28)42-37(47)48-22-31-18-38-24-50-31/h5-14,18,23-26,29,32-33,44H,15-17,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t29-,32-,33-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 720.96 g/mol, XLogP of 5.91, 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-5-[[2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 515839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).