methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate

C33H59N3O3 — CID 169258860

About methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate

methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate (PubChem CID 169258860) has the molecular formula C33H59N3O3 and a molecular weight of 545.85 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate
• PubChem CID: 169258860
• Molecular Formula: C33H59N3O3
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.46
• IUPAC Name: methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)CCCC1CCC2C3CCC4CC(NCCCCN)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C33H59N3O3/c1-22(2)30(31(38)39-5)36-29(37)10-8-9-23-12-14-27-26-13-11-24-21-25(35-20-7-6-19-34)15-17-33(24,4)28(26)16-18-32(23,27)3/h22-28,30,35H,6-21,34H2,1-5H3,(H,36,37)
• InChIKey: SPCYEKRDLWPVBA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate?

The IUPAC name of methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate (CID 169258860) is methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)CCCC1CCC2C3CCC4CC(NCCCCN)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate?

The InChIKey is SPCYEKRDLWPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O3/c1-22(2)30(31(38)39-5)36-29(37)10-8-9-23-12-14-27-26-13-11-24-21-25(35-20-7-6-19-34)15-17-33(24,4)28(26)16-18-32(23,27)3/h22-28,30,35H,6-21,34H2,1-5H3,(H,36,37).

What are the key properties of methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate?

methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate has a molecular weight of 545.85 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-(4-aminobutylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoate is sourced from PubChem (CID 169258860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).