(3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide

C39H70N4O3 — CID 143353755

About (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide

(3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide (PubChem CID 143353755) has the molecular formula C39H70N4O3 and a molecular weight of 643.01 g/mol. Its IUPAC name is (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143353755
• Molecular Formula: C39H70N4O3
• Molecular Weight: 643.01 g/mol
• Exact Mass: 642.54
• IUPAC Name: (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide
• SMILES: C=C(C)C(=C)C(CC(C)CC)NC(=O)C1[C@@H](C(C)(C)C)CCN1C(=O)C(NC(=O)NC(CCC)C(C)(C)C)C1(C)CCCCCC1
• InChI: InChI=1S/C39H70N4O3/c1-14-20-31(38(10,11)12)41-36(46)42-33(39(13)22-18-16-17-19-23-39)35(45)43-24-21-29(37(7,8)9)32(43)34(44)40-30(25-27(5)15-2)28(6)26(3)4/h27,29-33H,3,6,14-25H2,1-2,4-5,7-13H3,(H,40,44)(H2,41,42,46)/t27?,29-,30?,31?,32?,33?/m0/s1
• InChIKey: TWQDRYNESZCUNE-XLJIQMKNSA-N
• XLogP: 8.55
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.01
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide (CID 143353755) is (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide is C=C(C)C(=C)C(CC(C)CC)NC(=O)C1[C@@H](C(C)(C)C)CCN1C(=O)C(NC(=O)NC(CCC)C(C)(C)C)C1(C)CCCCCC1.

What is the InChIKey of (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is TWQDRYNESZCUNE-XLJIQMKNSA-N. The full InChI is InChI=1S/C39H70N4O3/c1-14-20-31(38(10,11)12)41-36(46)42-33(39(13)22-18-16-17-19-23-39)35(45)43-24-21-29(37(7,8)9)32(43)34(44)40-30(25-27(5)15-2)28(6)26(3)4/h27,29-33H,3,6,14-25H2,1-2,4-5,7-13H3,(H,40,44)(H2,41,42,46)/t27?,29-,30?,31?,32?,33?/m0/s1.

What are the key properties of (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide?

(3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 643.01 g/mol, XLogP of 8.55, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).