1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate

C28H32N4O4S2 — CID 163443172

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 163443172) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 163443172
• Molecular Formula: C28H32N4O4S2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
• SMILES: O=C(N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)OCC1=CNCS1
• InChI: InChI=1S/C28H32N4O4S2/c33-27(35-17-25-15-29-19-37-25)31-23(13-21-7-3-1-4-8-21)11-12-24(14-22-9-5-2-6-10-22)32-28(34)36-18-26-16-30-20-38-26/h1-10,15-16,19,23-24,30H,11-14,17-18,20H2,(H,31,33)(H,32,34)/t23-,24-/m1/s1
• InChIKey: BAHCIEOVNPBOTC-DNQXCXABSA-N
• XLogP: 5.23
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate (CID 163443172) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate is O=C(N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)OCC1=CNCS1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is BAHCIEOVNPBOTC-DNQXCXABSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c33-27(35-17-25-15-29-19-37-25)31-23(13-21-7-3-1-4-8-21)11-12-24(14-22-9-5-2-6-10-22)32-28(34)36-18-26-16-30-20-38-26/h1-10,15-16,19,23-24,30H,11-14,17-18,20H2,(H,31,33)(H,32,34)/t23-,24-/m1/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 552.72 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 163443172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).