1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C44H47N5O6S2 — CID 66639790

About 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 66639790) has the molecular formula C44H47N5O6S2 and a molecular weight of 806.02 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
• PubChem CID: 66639790
• Molecular Formula: C44H47N5O6S2
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.30
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
• SMILES: CCN(CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C44H47N5O6S2/c1-2-49(25-37(47-43(50)54-29-41-23-45-31-56-41)21-33-13-17-39(18-14-33)52-27-35-9-5-3-6-10-35)26-38(48-44(51)55-30-42-24-46-32-57-42)22-34-15-19-40(20-16-34)53-28-36-11-7-4-8-12-36/h3-20,23-24,31-32,37-38H,2,21-22,25-30H2,1H3,(H,47,50)(H,48,51)/t37-,38?/m1/s1
• InChIKey: HKXSAZGRILSZML-MLPLAHBKSA-N
• XLogP: 8.45
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 66639790) is 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is CCN(CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

The InChIKey is HKXSAZGRILSZML-MLPLAHBKSA-N. The full InChI is InChI=1S/C44H47N5O6S2/c1-2-49(25-37(47-43(50)54-29-41-23-45-31-56-41)21-33-13-17-39(18-14-33)52-27-35-9-5-3-6-10-35)26-38(48-44(51)55-30-42-24-46-32-57-42)22-34-15-19-40(20-16-34)53-28-36-11-7-4-8-12-36/h3-20,23-24,31-32,37-38H,2,21-22,25-30H2,1H3,(H,47,50)(H,48,51)/t37-,38?/m1/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 806.02 g/mol, XLogP of 8.45, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 66639790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).