1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate

C33H45N7O6S2 — CID 126762151

About 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate (PubChem CID 126762151) has the molecular formula C33H45N7O6S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate
• PubChem CID: 126762151
• Molecular Formula: C33H45N7O6S2
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.29
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOC2=O)C(=O)N[C@@H](C)CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
• InChI: InChI=1S/C33H45N7O6S2/c1-22(2)30-36-26(20-47-30)18-39(4)31(42)38-28(12-13-40-14-15-45-33(40)44)29(41)35-23(3)10-11-25(16-24-8-6-5-7-9-24)37-32(43)46-19-27-17-34-21-48-27/h5-9,17,20-23,25,28H,10-16,18-19H2,1-4H3,(H,35,41)(H,37,43)(H,38,42)/t23-,25+,28-/m0/s1
• InChIKey: IPSOCEOMNTXJPM-CKOJHNACSA-N
• XLogP: 4.90
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate (CID 126762151) is 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOC2=O)C(=O)N[C@@H](C)CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate?

The InChIKey is IPSOCEOMNTXJPM-CKOJHNACSA-N. The full InChI is InChI=1S/C33H45N7O6S2/c1-22(2)30-36-26(20-47-30)18-39(4)31(42)38-28(12-13-40-14-15-45-33(40)44)29(41)35-23(3)10-11-25(16-24-8-6-5-7-9-24)37-32(43)46-19-27-17-34-21-48-27/h5-9,17,20-23,25,28H,10-16,18-19H2,1-4H3,(H,35,41)(H,37,43)(H,38,42)/t23-,25+,28-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate has a molecular weight of 699.90 g/mol, XLogP of 4.90, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 126762151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).