1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate

C37H50N6O4S2 — CID 146226200

About 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate (PubChem CID 146226200) has the molecular formula C37H50N6O4S2 and a molecular weight of 706.98 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate
• PubChem CID: 146226200
• Molecular Formula: C37H50N6O4S2
• Molecular Weight: 706.98 g/mol
• Exact Mass: 706.33
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](C(C)C)C(N)[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
• InChI: InChI=1S/C37H50N6O4S2/c1-24(2)34(42-36(45)43(5)20-29-22-48-35(40-29)25(3)4)33(38)28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(46)47-21-30-19-39-23-49-30/h6-15,19,22-25,28,31-34,44H,16-18,20-21,38H2,1-5H3,(H,41,46)(H,42,45)/t28-,31-,32-,33?,34-/m0/s1
• InChIKey: BMCSSNPNQWWNRQ-VKGZWPSZSA-N
• XLogP: 6.36
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	6.36
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,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate (CID 146226200) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](C(C)C)C(N)[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate?

The InChIKey is BMCSSNPNQWWNRQ-VKGZWPSZSA-N. The full InChI is InChI=1S/C37H50N6O4S2/c1-24(2)34(42-36(45)43(5)20-29-22-48-35(40-29)25(3)4)33(38)28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(46)47-21-30-19-39-23-49-30/h6-15,19,22-25,28,31-34,44H,16-18,20-21,38H2,1-5H3,(H,41,46)(H,42,45)/t28-,31-,32-,33?,34-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate has a molecular weight of 706.98 g/mol, XLogP of 6.36, 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,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate is sourced from PubChem (CID 146226200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).