N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide

C46H85N3OS2 — CID 170112300

About N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide

N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide (PubChem CID 170112300) has the molecular formula C46H85N3OS2 and a molecular weight of 760.34 g/mol. Its IUPAC name is N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide
• PubChem CID: 170112300
• Molecular Formula: C46H85N3OS2
• Molecular Weight: 760.34 g/mol
• Exact Mass: 759.61
• IUPAC Name: N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide
• SMILES: CCC(CCCC1CCC2C3CC=C4CC(SSCCC(=O)N(CCCCCCCC(C)(C)N)CCC(C)(C)N)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C46H85N3OS2/c1-10-35(34(2)3)17-16-18-36-20-22-40-39-21-19-37-33-38(23-27-46(37,9)41(39)24-28-45(36,40)8)52-51-32-25-42(50)49(31-29-44(6,7)48)30-15-13-11-12-14-26-43(4,5)47/h19,34-36,38-41H,10-18,20-33,47-48H2,1-9H3
• InChIKey: BPMPZZWBFNRIJI-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 72.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.34
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide?

The IUPAC name of N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide (CID 170112300) is N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide.

What is the SMILES notation for N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide?

The canonical SMILES for N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide is CCC(CCCC1CCC2C3CC=C4CC(SSCCC(=O)N(CCCCCCCC(C)(C)N)CCC(C)(C)N)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide?

The InChIKey is BPMPZZWBFNRIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85N3OS2/c1-10-35(34(2)3)17-16-18-36-20-22-40-39-21-19-37-33-38(23-27-46(37,9)41(39)24-28-45(36,40)8)52-51-32-25-42(50)49(31-29-44(6,7)48)30-15-13-11-12-14-26-43(4,5)47/h19,34-36,38-41H,10-18,20-33,47-48H2,1-9H3.

What are the key properties of N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide?

N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide has a molecular weight of 760.34 g/mol, XLogP of 12.59, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide is sourced from PubChem (CID 170112300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).