1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C39H49N7O5S — CID 76528735

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 76528735) has the molecular formula C39H49N7O5S and a molecular weight of 727.93 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 76528735
• Molecular Formula: C39H49N7O5S
• Molecular Weight: 727.93 g/mol
• Exact Mass: 727.35
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CN(Cc1ccccn1)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C39H49N7O5S/c1-45(27-34-14-8-9-18-41-34)38(48)44-36(17-19-46-20-22-50-23-21-46)37(47)42-32(24-30-10-4-2-5-11-30)15-16-33(25-31-12-6-3-7-13-31)43-39(49)51-28-35-26-40-29-52-35/h2-14,18,26,29,32-33,36H,15-17,19-25,27-28H2,1H3,(H,42,47)(H,43,49)(H,44,48)
• InChIKey: XNWFKILQHBGWBP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 76528735) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CN(Cc1ccccn1)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is XNWFKILQHBGWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O5S/c1-45(27-34-14-8-9-18-41-34)38(48)44-36(17-19-46-20-22-50-23-21-46)37(47)42-32(24-30-10-4-2-5-11-30)15-16-33(25-31-12-6-3-7-13-31)43-39(49)51-28-35-26-40-29-52-35/h2-14,18,26,29,32-33,36H,15-17,19-25,27-28H2,1H3,(H,42,47)(H,43,49)(H,44,48).

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

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 727.93 g/mol, XLogP of 4.82, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 76528735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).