1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate

C40H54N6O5S2 — CID 70829068

About 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate (PubChem CID 70829068) has the molecular formula C40H54N6O5S2 and a molecular weight of 763.04 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate
• PubChem CID: 70829068
• Molecular Formula: C40H54N6O5S2
• Molecular Weight: 763.04 g/mol
• Exact Mass: 762.36
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate
• SMILES: CCO[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)N(C)C(=O)OCc1cncs1
• InChI: InChI=1S/C40H54N6O5S2/c1-8-50-35(34(20-30-17-13-10-14-18-30)46(7)40(49)51-24-33-22-41-26-53-33)21-31(19-29-15-11-9-12-16-29)42-37(47)36(27(2)3)44-39(48)45(6)23-32-25-52-38(43-32)28(4)5/h9-18,22,25-28,31,34-36H,8,19-21,23-24H2,1-7H3,(H,42,47)(H,44,48)/t31-,34-,35-,36-/m0/s1
• InChIKey: PQOBDRBSZKVIBM-SNZVYYTPSA-N
• XLogP: 7.29
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.04
LogP ≤ 5	7.29
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-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate (CID 70829068) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate is CCO[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)N(C)C(=O)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate?

The InChIKey is PQOBDRBSZKVIBM-SNZVYYTPSA-N. The full InChI is InChI=1S/C40H54N6O5S2/c1-8-50-35(34(20-30-17-13-10-14-18-30)46(7)40(49)51-24-33-22-41-26-53-33)21-31(19-29-15-11-9-12-16-29)42-37(47)36(27(2)3)44-39(48)45(6)23-32-25-52-38(43-32)28(4)5/h9-18,22,25-28,31,34-36H,8,19-21,23-24H2,1-7H3,(H,42,47)(H,44,48)/t31-,34-,35-,36-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate has a molecular weight of 763.04 g/mol, XLogP of 7.29, 19 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-[(2S,3S,5S)-3-ethoxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 70829068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).