1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate

C33H41N5O4S2 — CID 11853693

About 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 11853693) has the molecular formula C33H41N5O4S2 and a molecular weight of 635.86 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
• PubChem CID: 11853693
• Molecular Formula: C33H41N5O4S2
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.26
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C33H41N5O4S2/c1-33(2,3)22-38(18-27(14-25-10-6-4-7-11-25)36-31(39)41-20-29-16-34-23-43-29)19-28(15-26-12-8-5-9-13-26)37-32(40)42-21-30-17-35-24-44-30/h4-13,16-17,23-24,27-28H,14-15,18-22H2,1-3H3,(H,36,39)(H,37,40)/t27-,28+
• InChIKey: FWFRQJJQOJLCJH-HNRBIFIRSA-N
• XLogP: 6.32
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (CID 11853693) is 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is CC(C)(C)CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?

The InChIKey is FWFRQJJQOJLCJH-HNRBIFIRSA-N. The full InChI is InChI=1S/C33H41N5O4S2/c1-33(2,3)22-38(18-27(14-25-10-6-4-7-11-25)36-31(39)41-20-29-16-34-23-43-29)19-28(15-26-12-8-5-9-13-26)37-32(40)42-21-30-17-35-24-44-30/h4-13,16-17,23-24,27-28H,14-15,18-22H2,1-3H3,(H,36,39)(H,37,40)/t27-,28+.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 635.86 g/mol, XLogP of 6.32, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11853693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).