1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C41H57N7O5S2 — CID 149045965

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 149045965) has the molecular formula C41H57N7O5S2 and a molecular weight of 792.09 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 149045965
• Molecular Formula: C41H57N7O5S2
• Molecular Weight: 792.09 g/mol
• Exact Mass: 791.39
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: C/C(=N\C(=C/S)CN(C)C(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C41H57N7O5S2/c1-30(2)31(3)43-36(28-54)26-47(4)40(50)46-38(17-18-48-19-21-52-22-20-48)39(49)44-34(23-32-11-7-5-8-12-32)15-16-35(24-33-13-9-6-10-14-33)45-41(51)53-27-37-25-42-29-55-37/h5-14,25,28-30,34-35,38,54H,15-24,26-27H2,1-4H3,(H,44,49)(H,45,51)(H,46,50)/b36-28-,43-31+/t34-,35-,38+/m1/s1
• InChIKey: QIPMIORXMFOSED-GJWBHKRUSA-N
• XLogP: 6.11
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.09
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
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-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 149045965) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]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-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is C/C(=N\C(=C/S)CN(C)C(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C(C)C.

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

The InChIKey is QIPMIORXMFOSED-GJWBHKRUSA-N. The full InChI is InChI=1S/C41H57N7O5S2/c1-30(2)31(3)43-36(28-54)26-47(4)40(50)46-38(17-18-48-19-21-52-22-20-48)39(49)44-34(23-32-11-7-5-8-12-32)15-16-35(24-33-13-9-6-10-14-33)45-41(51)53-27-37-25-42-29-55-37/h5-14,25,28-30,34-35,38,54H,15-24,26-27H2,1-4H3,(H,44,49)(H,45,51)(H,46,50)/b36-28-,43-31+/t34-,35-,38+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 792.09 g/mol, XLogP of 6.11, 20 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-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 149045965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).