N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide

C44H82N4OS2 — CID 170110279

About N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide (PubChem CID 170110279) has the molecular formula C44H82N4OS2 and a molecular weight of 747.30 g/mol. Its IUPAC name is N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide
• PubChem CID: 170110279
• Molecular Formula: C44H82N4OS2
• Molecular Weight: 747.30 g/mol
• Exact Mass: 746.59
• IUPAC Name: N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SSCCC(=O)N(CCCCNCCC(C)(C)N)CCC(C)(C)N)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C44H82N4OS2/c1-32(2)13-12-14-33(3)37-17-18-38-36-16-15-34-31-35(19-22-43(34,8)39(36)20-23-44(37,38)9)51-50-30-21-40(49)48(29-25-42(6,7)46)28-11-10-26-47-27-24-41(4,5)45/h15,32-33,35-39,47H,10-14,16-31,45-46H2,1-9H3/t33-,35+,36+,37-,38+,39?,43+,44-/m1/s1
• InChIKey: LBEPTBKAMCGCPW-CHAMSLANSA-N
• XLogP: 10.62
• TPSA: 84.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.30
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide (CID 170110279) is N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SSCCC(=O)N(CCCCNCCC(C)(C)N)CCC(C)(C)N)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide?

The InChIKey is LBEPTBKAMCGCPW-CHAMSLANSA-N. The full InChI is InChI=1S/C44H82N4OS2/c1-32(2)13-12-14-33(3)37-17-18-38-36-16-15-34-31-35(19-22-43(34,8)39(36)20-23-44(37,38)9)51-50-30-21-40(49)48(29-25-42(6,7)46)28-11-10-26-47-27-24-41(4,5)45/h15,32-33,35-39,47H,10-14,16-31,45-46H2,1-9H3/t33-,35+,36+,37-,38+,39?,43+,44-/m1/s1.

What are the key properties of N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 747.30 g/mol, XLogP of 10.62, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-methylbutyl)-N-[4-[(3-amino-3-methylbutyl)amino]butyl]-3-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 170110279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).