methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H46N8O6 — CID 126670562

About methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126670562) has the molecular formula C34H46N8O6 and a molecular weight of 662.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126670562
• Molecular Formula: C34H46N8O6
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.35
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C/C=C(C#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1)\N=C(/N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C34H46N8O6/c1-8-13-23(37-29(35)25-16-11-18-41(25)31(43)27(21(2)3)39-33(45)47-6)14-9-10-15-24-20-36-30(38-24)26-17-12-19-42(26)32(44)28(22(4)5)40-34(46)48-7/h8,13,20-22,25-28H,1,11-12,16-19H2,2-7H3,(H2,35,37)(H,36,38)(H,39,45)(H,40,46)/b23-13-/t25-,26-,27-,28-/m0/s1
• InChIKey: KYIRFRFHQFVBHR-IKAFKGKHSA-N
• XLogP: 2.61
• TPSA: 184.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126670562) is methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C/C=C(C#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1)\N=C(/N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KYIRFRFHQFVBHR-IKAFKGKHSA-N. The full InChI is InChI=1S/C34H46N8O6/c1-8-13-23(37-29(35)25-16-11-18-41(25)31(43)27(21(2)3)39-33(45)47-6)14-9-10-15-24-20-36-30(38-24)26-17-12-19-42(26)32(44)28(22(4)5)40-34(46)48-7/h8,13,20-22,25-28H,1,11-12,16-19H2,2-7H3,(H2,35,37)(H,36,38)(H,39,45)(H,40,46)/b23-13-/t25-,26-,27-,28-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 662.79 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[(5Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126670562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).