methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate

C56H62N6O8 — CID 90271257

About methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate

methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 90271257) has the molecular formula C56H62N6O8 and a molecular weight of 947.15 g/mol. Its IUPAC name is methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 90271257
• Molecular Formula: C56H62N6O8
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.46
• IUPAC Name: methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC(N)=O)C(=O)N([C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C56H62N6O8/c1-55(2,3)50(61-54(68)70-5)51(65)59-44(34-39-29-31-40(32-30-39)45-28-18-19-33-58-45)36-48(63)47(35-38-20-10-6-11-21-38)62(52(66)46(37-49(57)64)60-53(67)69-4)56(41-22-12-7-13-23-41,42-24-14-8-15-25-42)43-26-16-9-17-27-43/h6-33,44,46-48,50,63H,34-37H2,1-5H3,(H2,57,64)(H,59,65)(H,60,67)(H,61,68)/t44-,46-,47-,48-,50+/m0/s1
• InChIKey: ZTXYMVMBMDLGAL-MOXZYVTASA-N
• XLogP: 7.33
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate (CID 90271257) is methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate is COC(=O)N[C@@H](CC(N)=O)C(=O)N([C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is ZTXYMVMBMDLGAL-MOXZYVTASA-N. The full InChI is InChI=1S/C56H62N6O8/c1-55(2,3)50(61-54(68)70-5)51(65)59-44(34-39-29-31-40(32-30-39)45-28-18-19-33-58-45)36-48(63)47(35-38-20-10-6-11-21-38)62(52(66)46(37-49(57)64)60-53(67)69-4)56(41-22-12-7-13-23-41,42-24-14-8-15-25-42)43-26-16-9-17-27-43/h6-33,44,46-48,50,63H,34-37H2,1-5H3,(H2,57,64)(H,59,65)(H,60,67)(H,61,68)/t44-,46-,47-,48-,50+/m0/s1.

What are the key properties of methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate?

methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 947.15 g/mol, XLogP of 7.33, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]-tritylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 90271257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).