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

C37H46N6O5S2 — CID 515836

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

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 515836) has the molecular formula C37H46N6O5S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 515836
• Molecular Formula: C37H46N6O5S2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.30
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C2CC2)cs1
• InChI: InChI=1S/C37H46N6O5S2/c1-25(2)35-41-29(23-49-35)21-43(30-13-14-30)36(46)39-16-15-34(45)40-28(17-26-9-5-3-6-10-26)19-33(44)32(18-27-11-7-4-8-12-27)42-37(47)48-22-31-20-38-24-50-31/h3-12,20,23-25,28,30,32-33,44H,13-19,21-22H2,1-2H3,(H,39,46)(H,40,45)(H,42,47)/t28-,32-,33-/m0/s1
• InChIKey: YTCGURPWIKMIFU-RMFXYIPJSA-N
• XLogP: 5.80
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 515836) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C2CC2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is YTCGURPWIKMIFU-RMFXYIPJSA-N. The full InChI is InChI=1S/C37H46N6O5S2/c1-25(2)35-41-29(23-49-35)21-43(30-13-14-30)36(46)39-16-15-34(45)40-28(17-26-9-5-3-6-10-26)19-33(44)32(18-27-11-7-4-8-12-27)42-37(47)48-22-31-20-38-24-50-31/h3-12,20,23-25,28,30,32-33,44H,13-19,21-22H2,1-2H3,(H,39,46)(H,40,45)(H,42,47)/t28-,32-,33-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 718.95 g/mol, XLogP of 5.80, 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)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 515836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).