(4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C34H61N3O2 — CID 101144765

IUPAC(4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC=CCO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCNCCCCN)CC[C@@H]32)C1
InChIInChI=1S/C34H61N3O2/c1-5-23-39-27-15-17-33(3)26(24-27)10-11-28-30-13-12-29(34(30,4)18-16-31(28)33)25(2)9-14-32(38)37-22-8-21-36-20-7-6-19-35/h5,25-31,36H,1,6-24,35H2,2-4H3,(H,37,38)/t25-,26-,27-,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeySSIGQBFCPMTRFP-AJFZXBDYSA-N
MW543.88 g/mol
LogP6.47
Rot. Bonds15

About (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 101144765) has the molecular formula C34H61N3O2 and a molecular weight of 543.88 g/mol. Its IUPAC name is (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID101144765
Molecular FormulaC34H61N3O2
Molecular Weight543.88 g/mol
Exact Mass543.48
IUPAC Name(4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC=CCO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCNCCCCN)CC[C@@H]32)C1
InChIInChI=1S/C34H61N3O2/c1-5-23-39-27-15-17-33(3)26(24-27)10-11-28-30-13-12-29(34(30,4)18-16-31(28)33)25(2)9-14-32(38)37-22-8-21-36-20-7-6-19-35/h5,25-31,36H,1,6-24,35H2,2-4H3,(H,37,38)/t25-,26-,27-,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeySSIGQBFCPMTRFP-AJFZXBDYSA-N
XLogP6.47
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.88
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Related Compounds

(4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 101142550
(4R)-N-[5-[3-(4-aminobutylamino)propylamino]pentyl]-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
CID 69476388
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454241
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(3-aminopropylamino)butyl]carbamate
CID 11577668
4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide
CID 140945390
(4R)-4-[(3S,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
CID 163675704
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 10231762
dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 171500250
N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine
CID 77193310
[(3R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-[[(Z)-octadec-9-enyl]amino]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 137487587
(4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide
CID 141065756
6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 91441500

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 101144765) is (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C=CCO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCNCCCCN)CC[C@@H]32)C1.
What is the InChIKey of (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is SSIGQBFCPMTRFP-AJFZXBDYSA-N. The full InChI is InChI=1S/C34H61N3O2/c1-5-23-39-27-15-17-33(3)26(24-27)10-11-28-30-13-12-29(34(30,4)18-16-31(28)33)25(2)9-14-32(38)37-22-8-21-36-20-7-6-19-35/h5,25-31,36H,1,6-24,35H2,2-4H3,(H,37,38)/t25-,26-,27-,28+,29-,30+,31+,33+,34-/m1/s1.
What are the key properties of (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
(4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 543.88 g/mol, XLogP of 6.47, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 101144765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).