1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C41H59N7O5S2 — CID 163733258

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 163733258) has the molecular formula C41H59N7O5S2 and a molecular weight of 794.10 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 163733258
• Molecular Formula: C41H59N7O5S2
• Molecular Weight: 794.10 g/mol
• Exact Mass: 793.40
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)C(C)S/C=C(\N)CN(C)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C41H59N7O5S2/c1-30(2)31(3)54-28-34(42)26-47(4)40(50)46-38(17-18-48-19-21-52-22-20-48)39(49)44-35(23-32-11-7-5-8-12-32)15-16-36(24-33-13-9-6-10-14-33)45-41(51)53-27-37-25-43-29-55-37/h5-14,25,28-31,35-36,38H,15-24,26-27,42H2,1-4H3,(H,44,49)(H,45,51)(H,46,50)/b34-28-
• InChIKey: LBKTYQHKTCHSPQ-BFYITVNDSA-N
• XLogP: 5.80
• TPSA: 151.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.10
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 163733258) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]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-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)C(C)S/C=C(\N)CN(C)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-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is LBKTYQHKTCHSPQ-BFYITVNDSA-N. The full InChI is InChI=1S/C41H59N7O5S2/c1-30(2)31(3)54-28-34(42)26-47(4)40(50)46-38(17-18-48-19-21-52-22-20-48)39(49)44-35(23-32-11-7-5-8-12-32)15-16-36(24-33-13-9-6-10-14-33)45-41(51)53-27-37-25-43-29-55-37/h5-14,25,28-31,35-36,38H,15-24,26-27,42H2,1-4H3,(H,44,49)(H,45,51)(H,46,50)/b34-28-.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 794.10 g/mol, XLogP of 5.80, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 163733258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).