methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C44H55N9O7 — CID 130415174

About methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130415174) has the molecular formula C44H55N9O7 and a molecular weight of 821.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130415174
• Molecular Formula: C44H55N9O7
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.42
• IUPAC Name: methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CN(C(C)=O)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C44H55N9O7/c1-9-20-52(41(55)38(27(2)3)49-43(57)59-7)26-37-45-23-34(47-37)32-16-12-30(13-17-32)10-11-31-14-18-33(19-15-31)35-24-46-40(48-35)36-25-51(29(6)54)21-22-53(36)42(56)39(28(4)5)50-44(58)60-8/h12-19,23-24,27-28,36,38-39H,9,20-22,25-26H2,1-8H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t36-,38-,39-/m0/s1
• InChIKey: QLUPJUSMVJKPQD-MINDXDAISA-N
• XLogP: 5.10
• TPSA: 194.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130415174) is methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CN(C(C)=O)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QLUPJUSMVJKPQD-MINDXDAISA-N. The full InChI is InChI=1S/C44H55N9O7/c1-9-20-52(41(55)38(27(2)3)49-43(57)59-7)26-37-45-23-34(47-37)32-16-12-30(13-17-32)10-11-31-14-18-33(19-15-31)35-24-46-40(48-35)36-25-51(29(6)54)21-22-53(36)42(56)39(28(4)5)50-44(58)60-8/h12-19,23-24,27-28,36,38-39H,9,20-22,25-26H2,1-8H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t36-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 821.98 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130415174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).