methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H54N6O7S — CID 25096247

About methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25096247) has the molecular formula C42H54N6O7S and a molecular weight of 787.00 g/mol. Its IUPAC name is methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25096247
• Molecular Formula: C42H54N6O7S
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.38
• IUPAC Name: methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1cncs1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C42H54N6O7S/c1-41(2,3)35(47-39(52)54-7)37(50)45-30(21-28-16-18-29(19-17-28)32-15-11-12-20-44-32)23-34(49)33(22-27-13-9-8-10-14-27)46-38(51)36(42(4,5)6)48-40(53)55-25-31-24-43-26-56-31/h8-20,24,26,30,33-36,49H,21-23,25H2,1-7H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t30?,33?,34?,35?,36-/m1/s1
• InChIKey: ABUPHNJKWNTUQY-DZFBXTKZSA-N
• XLogP: 5.82
• TPSA: 180.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25096247) is methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1cncs1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ABUPHNJKWNTUQY-DZFBXTKZSA-N. The full InChI is InChI=1S/C42H54N6O7S/c1-41(2,3)35(47-39(52)54-7)37(50)45-30(21-28-16-18-29(19-17-28)32-15-11-12-20-44-32)23-34(49)33(22-27-13-9-8-10-14-27)46-38(51)36(42(4,5)6)48-40(53)55-25-31-24-43-26-56-31/h8-20,24,26,30,33-36,49H,21-23,25H2,1-7H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t30?,33?,34?,35?,36-/m1/s1.

What are the key properties of methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 787.00 g/mol, XLogP of 5.82, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25096247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).