(3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide

C28H50N4O — CID 143355266

About (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide

(3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide (PubChem CID 143355266) has the molecular formula C28H50N4O and a molecular weight of 458.74 g/mol. Its IUPAC name is (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide
• PubChem CID: 143355266
• Molecular Formula: C28H50N4O
• Molecular Weight: 458.74 g/mol
• Exact Mass: 458.40
• IUPAC Name: (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide
• SMILES: C=C(N)C(=C)C(C)NC(=O)C1[C@@H](CCC)CCN1C(=C)C(NC(C)(C)CC)C1CCCCC1
• InChI: InChI=1S/C28H50N4O/c1-9-14-24-17-18-32(26(24)27(33)30-21(5)19(3)20(4)29)22(6)25(31-28(7,8)10-2)23-15-12-11-13-16-23/h21,23-26,31H,3-4,6,9-18,29H2,1-2,5,7-8H3,(H,30,33)/t21?,24-,25?,26?/m0/s1
• InChIKey: OMBXBPVLAKIEDH-MXVAJLFVSA-N
• XLogP: 5.25
• TPSA: 70.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.74
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide?

The IUPAC name of (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide (CID 143355266) is (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide?

The canonical SMILES for (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide is C=C(N)C(=C)C(C)NC(=O)C1[C@@H](CCC)CCN1C(=C)C(NC(C)(C)CC)C1CCCCC1.

What is the InChIKey of (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide?

The InChIKey is OMBXBPVLAKIEDH-MXVAJLFVSA-N. The full InChI is InChI=1S/C28H50N4O/c1-9-14-24-17-18-32(26(24)27(33)30-21(5)19(3)20(4)29)22(6)25(31-28(7,8)10-2)23-15-12-11-13-16-23/h21,23-26,31H,3-4,6,9-18,29H2,1-2,5,7-8H3,(H,30,33)/t21?,24-,25?,26?/m0/s1.

What are the key properties of (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide?

(3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide has a molecular weight of 458.74 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143355266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).