methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate

C37H44N8O6 — CID 126670244

About methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate (PubChem CID 126670244) has the molecular formula C37H44N8O6 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 126670244
• Molecular Formula: C37H44N8O6
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.34
• IUPAC Name: methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate
• SMILES: C=C/C=C(C#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)[nH]1)\N=C(/N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C37H44N8O6/c1-6-14-26(40-32(38)28-19-12-21-44(28)34(46)30(24(2)3)42-36(48)50-4)17-10-11-18-27-23-39-33(41-27)29-20-13-22-45(29)35(47)31(43-37(49)51-5)25-15-8-7-9-16-25/h6-9,14-16,23-24,28-31H,1,12-13,19-22H2,2-5H3,(H2,38,40)(H,39,41)(H,42,48)(H,43,49)/b26-14-/t28-,29-,30-,31+/m0/s1
• InChIKey: WHQHPNQXDRYPQG-WISNJXAGSA-N
• XLogP: 3.32
• TPSA: 184.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	3.32
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-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate (CID 126670244) is methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate is C=C/C=C(C#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)[nH]1)\N=C(/N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WHQHPNQXDRYPQG-WISNJXAGSA-N. The full InChI is InChI=1S/C37H44N8O6/c1-6-14-26(40-32(38)28-19-12-21-44(28)34(46)30(24(2)3)42-36(48)50-4)17-10-11-18-27-23-39-33(41-27)29-20-13-22-45(29)35(47)31(43-37(49)51-5)25-15-8-7-9-16-25/h6-9,14-16,23-24,28-31H,1,12-13,19-22H2,2-5H3,(H2,38,40)(H,39,41)(H,42,48)(H,43,49)/b26-14-/t28-,29-,30-,31+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 696.81 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(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]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 126670244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).