(3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine

C29H54N2 — CID 146647174

About (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine

(3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine (PubChem CID 146647174) has the molecular formula C29H54N2 and a molecular weight of 430.77 g/mol. Its IUPAC name is (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine
• PubChem CID: 146647174
• Molecular Formula: C29H54N2
• Molecular Weight: 430.77 g/mol
• Exact Mass: 430.43
• IUPAC Name: (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine
• SMILES: C=C[C@H](C)[C@@H](CC)[C@@H]1CCCN1C(=C)C[C@@H](CC)[C@H]([C@@H](C)CC)N(C)C(=C)CC(C)C
• InChI: InChI=1S/C29H54N2/c1-12-22(7)27(15-4)28-17-16-18-31(28)25(10)20-26(14-3)29(23(8)13-2)30(11)24(9)19-21(5)6/h12,21-23,26-29H,1,9-10,13-20H2,2-8,11H3/t22-,23-,26+,27+,28-,29-/m0/s1
• InChIKey: YRHFKDPYOWAIHS-XSCGWRTJSA-N
• XLogP: 8.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.77
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine?

The IUPAC name of (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine (CID 146647174) is (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine.

What is the SMILES notation for (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine?

The canonical SMILES for (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine is C=C[C@H](C)[C@@H](CC)[C@@H]1CCCN1C(=C)C[C@@H](CC)[C@H]([C@@H](C)CC)N(C)C(=C)CC(C)C.

What is the InChIKey of (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine?

The InChIKey is YRHFKDPYOWAIHS-XSCGWRTJSA-N. The full InChI is InChI=1S/C29H54N2/c1-12-22(7)27(15-4)28-17-16-18-31(28)25(10)20-26(14-3)29(23(8)13-2)30(11)24(9)19-21(5)6/h12,21-23,26-29H,1,9-10,13-20H2,2-8,11H3/t22-,23-,26+,27+,28-,29-/m0/s1.

What are the key properties of (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine?

(3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine has a molecular weight of 430.77 g/mol, XLogP of 8.14, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-ethyl-N,3-dimethyl-7-[(2S)-2-[(3R,4S)-4-methylhex-5-en-3-yl]pyrrolidin-1-yl]-N-(4-methylpent-1-en-2-yl)oct-7-en-4-amine is sourced from PubChem (CID 146647174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).