1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C42H52N8O5S2 — CID 145463217

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 145463217) has the molecular formula C42H52N8O5S2 and a molecular weight of 813.06 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 145463217
• Molecular Formula: C42H52N8O5S2
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.35
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: C/C(=N\C(=C/S)CN(C)C(=O)NC(CC(=O)Nc1ccccn1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C42H52N8O5S2/c1-29(2)30(3)45-35(27-56)25-50(4)41(53)48-37(23-39(51)49-38-17-11-12-20-44-38)40(52)46-33(21-31-13-7-5-8-14-31)18-19-34(22-32-15-9-6-10-16-32)47-42(54)55-26-36-24-43-28-57-36/h5-17,20,24,27-29,33-34,37,56H,18-19,21-23,25-26H2,1-4H3,(H,46,52)(H,47,54)(H,48,53)(H,44,49,51)/b35-27-,45-30+
• InChIKey: JQKNDSVHCPYTMM-VHWDHSLTSA-N
• XLogP: 6.81
• TPSA: 167.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 145463217) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is C/C(=N\C(=C/S)CN(C)C(=O)NC(CC(=O)Nc1ccccn1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C(C)C.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is JQKNDSVHCPYTMM-VHWDHSLTSA-N. The full InChI is InChI=1S/C42H52N8O5S2/c1-29(2)30(3)45-35(27-56)25-50(4)41(53)48-37(23-39(51)49-38-17-11-12-20-44-38)40(52)46-33(21-31-13-7-5-8-14-31)18-19-34(22-32-15-9-6-10-16-32)47-42(54)55-26-36-24-43-28-57-36/h5-17,20,24,27-29,33-34,37,56H,18-19,21-23,25-26H2,1-4H3,(H,46,52)(H,47,54)(H,48,53)(H,44,49,51)/b35-27-,45-30+.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 813.06 g/mol, XLogP of 6.81, 20 rotatable bonds, 5 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-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 145463217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).