[(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate

C44H61N5O9 — CID 67408147

About [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate

[(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate (PubChem CID 67408147) has the molecular formula C44H61N5O9 and a molecular weight of 804.00 g/mol. Its IUPAC name is [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate.

Molecular Properties

• Compound Name: [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate
• PubChem CID: 67408147
• Molecular Formula: C44H61N5O9
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.45
• IUPAC Name: [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)COC(C)=O)C(C)(C)C
• InChI: InChI=1S/C44H61N5O9/c1-28(50)57-27-44(8,9)37(49-41(55)58-43(5,6)7)39(53)47-34(25-29-16-12-11-13-17-29)35(51)26-32(46-38(52)36(42(2,3)4)48-40(54)56-10)24-30-19-21-31(22-20-30)33-18-14-15-23-45-33/h11-23,32,34-37,51H,24-27H2,1-10H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55)/t32-,34-,35-,36+,37+/m0/s1
• InChIKey: DIOSPSMFZJUSKU-CTFQGTJTSA-N
• XLogP: 5.51
• TPSA: 194.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate?

The IUPAC name of [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate (CID 67408147) is [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate.

What is the SMILES notation for [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate?

The canonical SMILES for [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)COC(C)=O)C(C)(C)C.

What is the InChIKey of [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate?

The InChIKey is DIOSPSMFZJUSKU-CTFQGTJTSA-N. The full InChI is InChI=1S/C44H61N5O9/c1-28(50)57-27-44(8,9)37(49-41(55)58-43(5,6)7)39(53)47-34(25-29-16-12-11-13-17-29)35(51)26-32(46-38(52)36(42(2,3)4)48-40(54)56-10)24-30-19-21-31(22-20-30)33-18-14-15-23-45-33/h11-23,32,34-37,51H,24-27H2,1-10H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55)/t32-,34-,35-,36+,37+/m0/s1.

What are the key properties of [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate?

[(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate has a molecular weight of 804.00 g/mol, XLogP of 5.51, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate is sourced from PubChem (CID 67408147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).