N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride

C48H93Cl3N4OS2 — CID 169146125

IUPACN-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride
SMILESCCC(N)(CC)CCNCCCCN(CCC(N)(CC)CC)C(=O)CCSS[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.Cl.Cl.Cl
InChIInChI=1S/C48H90N4OS2.3ClH/c1-10-47(49,11-2)28-31-51-30-14-15-32-52(33-29-48(50,12-3)13-4)44(53)25-34-54-55-39-23-26-45(8)38(35-39)19-20-40-42-22-21-41(37(7)18-16-17-36(5)6)46(42,9)27-24-43(40)45;;;/h19,36-37,39-43,51H,10-18,20-35,49-50H2,1-9H3;3*1H/t37-,39+,40+,41-,42+,43+,45+,46-;;;/m1.../s1
InChIKeyUVGSNLXAWMTUQB-UKBFBJPRSA-N
MW912.79 g/mol
LogP13.45
Rot. Bonds25

About N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride

N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride (PubChem CID 169146125) has the molecular formula C48H93Cl3N4OS2 and a molecular weight of 912.79 g/mol. Its IUPAC name is N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride.

Molecular Properties

Compound NameN-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride
PubChem CID169146125
Molecular FormulaC48H93Cl3N4OS2
Molecular Weight912.79 g/mol
Exact Mass910.59
IUPAC NameN-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride
SMILESCCC(N)(CC)CCNCCCCN(CCC(N)(CC)CC)C(=O)CCSS[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.Cl.Cl.Cl
InChIInChI=1S/C48H90N4OS2.3ClH/c1-10-47(49,11-2)28-31-51-30-14-15-32-52(33-29-48(50,12-3)13-4)44(53)25-34-54-55-39-23-26-45(8)38(35-39)19-20-40-42-22-21-41(37(7)18-16-17-36(5)6)46(42,9)27-24-43(40)45;;;/h19,36-37,39-43,51H,10-18,20-35,49-50H2,1-9H3;3*1H/t37-,39+,40+,41-,42+,43+,45+,46-;;;/m1.../s1
InChIKeyUVGSNLXAWMTUQB-UKBFBJPRSA-N
XLogP13.45
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.79
LogP ≤ 513.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride with MolForge

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Related Compounds

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
N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(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;trihydrochloride
CID 174050654
[(3S,8S,9S,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] 4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]amino]-4-oxobutanoate
CID 169146441
3-[[(8S,9S,10R,13R,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]-N,N-dimethylpropan-1-amine
CID 164776928
3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91691492
3-(2,2-dimethylbutyldisulfanyl)-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]phenanthrene
CID 170106632
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate
CID 174055981
[(3S,8S,9S,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] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate
CID 169146396
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
[(3S,8S,9S,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] 4-[(3-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride
CID 169146097
[(3S,8S,9S,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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride
CID 169146093
S-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 124897636

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride?
The IUPAC name of N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride (CID 169146125) is N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride.
What is the SMILES notation for N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride?
The canonical SMILES for N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride is CCC(N)(CC)CCNCCCCN(CCC(N)(CC)CC)C(=O)CCSS[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.Cl.Cl.Cl.
What is the InChIKey of N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride?
The InChIKey is UVGSNLXAWMTUQB-UKBFBJPRSA-N. The full InChI is InChI=1S/C48H90N4OS2.3ClH/c1-10-47(49,11-2)28-31-51-30-14-15-32-52(33-29-48(50,12-3)13-4)44(53)25-34-54-55-39-23-26-45(8)38(35-39)19-20-40-42-22-21-41(37(7)18-16-17-36(5)6)46(42,9)27-24-43(40)45;;;/h19,36-37,39-43,51H,10-18,20-35,49-50H2,1-9H3;3*1H/t37-,39+,40+,41-,42+,43+,45+,46-;;;/m1.../s1.
What are the key properties of N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride?
N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride has a molecular weight of 912.79 g/mol, XLogP of 13.45, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-ethylpentyl)-N-[4-[(3-amino-3-ethylpentyl)amino]butyl]-3-[[(3S,8S,9S,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;trihydrochloride is sourced from PubChem (CID 169146125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).