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

C32H39N5O6S2 — CID 11854467

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

1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate (PubChem CID 11854467) has the molecular formula C32H39N5O6S2 and a molecular weight of 653.83 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate
• PubChem CID: 11854467
• Molecular Formula: C32H39N5O6S2
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.23
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate
• SMILES: CCN(C[C@H](Cc1ccc(OC)cc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccc(OC)cc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C32H39N5O6S2/c1-4-37(17-25(13-23-5-9-27(40-2)10-6-23)35-31(38)42-19-29-15-33-21-44-29)18-26(14-24-7-11-28(41-3)12-8-24)36-32(39)43-20-30-16-34-22-45-30/h5-12,15-16,21-22,25-26H,4,13-14,17-20H2,1-3H3,(H,35,38)(H,36,39)/t25-,26-/m0/s1
• InChIKey: RYYUYLJKPXRCRB-UIOOFZCWSA-N
• XLogP: 5.31
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	5.31
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-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate (CID 11854467) is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate.

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

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

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

The InChIKey is RYYUYLJKPXRCRB-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H39N5O6S2/c1-4-37(17-25(13-23-5-9-27(40-2)10-6-23)35-31(38)42-19-29-15-33-21-44-29)18-26(14-24-7-11-28(41-3)12-8-24)36-32(39)43-20-30-16-34-22-45-30/h5-12,15-16,21-22,25-26H,4,13-14,17-20H2,1-3H3,(H,35,38)(H,36,39)/t25-,26-/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate has a molecular weight of 653.83 g/mol, XLogP of 5.31, 17 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-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 11854467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).