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

C38H47N9O4S2 — CID 59414262

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

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59414262) has the molecular formula C38H47N9O4S2 and a molecular weight of 757.99 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 59414262
• Molecular Formula: C38H47N9O4S2
• Molecular Weight: 757.99 g/mol
• Exact Mass: 757.32
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCn2cnnc2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C38H47N9O4S2/c1-27(2)36-43-32(23-52-36)21-46(3)37(49)45-34(16-17-47-24-40-41-25-47)35(48)42-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)44-38(50)51-22-33-20-39-26-53-33/h4-13,20,23-27,30-31,34H,14-19,21-22H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,34-/m0/s1
• InChIKey: IPVCRBWUJXEJME-JHFJJOSTSA-N
• XLogP: 5.96
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.99
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59414262) is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCn2cnnc2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

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

The InChIKey is IPVCRBWUJXEJME-JHFJJOSTSA-N. The full InChI is InChI=1S/C38H47N9O4S2/c1-27(2)36-43-32(23-52-36)21-46(3)37(49)45-34(16-17-47-24-40-41-25-47)35(48)42-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)44-38(50)51-22-33-20-39-26-53-33/h4-13,20,23-27,30-31,34H,14-19,21-22H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,34-/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 757.99 g/mol, XLogP of 5.96, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59414262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).