1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate

C37H46F2N6O5S2 — CID 70876417

About 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate (PubChem CID 70876417) has the molecular formula C37H46F2N6O5S2 and a molecular weight of 756.94 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
• PubChem CID: 70876417
• Molecular Formula: C37H46F2N6O5S2
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.29
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](O)[C@H](Cc2ccc(F)cc2)NC(=O)OCc2cncs2)C(C)C)cs1
• InChI: InChI=1S/C37H46F2N6O5S2/c1-22(2)33(44-36(48)45(5)18-29-20-51-35(42-29)23(3)4)34(47)41-28(14-24-6-10-26(38)11-7-24)16-32(46)31(15-25-8-12-27(39)13-9-25)43-37(49)50-19-30-17-40-21-52-30/h6-13,17,20-23,28,31-33,46H,14-16,18-19H2,1-5H3,(H,41,47)(H,43,49)(H,44,48)/t28-,31-,32-,33-/m0/s1
• InChIKey: FXOYQLBCAOVKIU-XGKFQTDJSA-N
• XLogP: 6.18
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate (CID 70876417) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](O)[C@H](Cc2ccc(F)cc2)NC(=O)OCc2cncs2)C(C)C)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate?

The InChIKey is FXOYQLBCAOVKIU-XGKFQTDJSA-N. The full InChI is InChI=1S/C37H46F2N6O5S2/c1-22(2)33(44-36(48)45(5)18-29-20-51-35(42-29)23(3)4)34(47)41-28(14-24-6-10-26(38)11-7-24)16-32(46)31(15-25-8-12-27(39)13-9-25)43-37(49)50-19-30-17-40-21-52-30/h6-13,17,20-23,28,31-33,46H,14-16,18-19H2,1-5H3,(H,41,47)(H,43,49)(H,44,48)/t28-,31-,32-,33-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate has a molecular weight of 756.94 g/mol, XLogP of 6.18, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 70876417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).