(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

C36H68N4O4 — CID 69476388

IUPAC(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
SMILESC[C@H](CCC(=O)NCCCCCNCCCNCCCCN)[C@H]1CCC2C3CC[C@@H]4CC(O)(O)C(O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H68N4O4/c1-26(10-15-33(42)40-23-7-4-6-19-38-21-9-22-39-20-8-5-18-37)29-13-14-30-28-12-11-27-24-36(43,44)32(41)25-35(27,3)31(28)16-17-34(29,30)2/h26-32,38-39,41,43-44H,4-25,37H2,1-3H3,(H,40,42)/t26-,27-,28?,29-,30?,31?,32?,34-,35+/m1/s1
InChIKeyJJAIUSRKHRDUFI-RCBCROIBSA-N
MW620.96 g/mol
LogP4.31
Rot. Bonds18

About (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

(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 (PubChem CID 69476388) has the molecular formula C36H68N4O4 and a molecular weight of 620.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69476388
Molecular FormulaC36H68N4O4
Molecular Weight620.96 g/mol
Exact Mass620.52
IUPAC Name(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
SMILESC[C@H](CCC(=O)NCCCCCNCCCNCCCCN)[C@H]1CCC2C3CC[C@@H]4CC(O)(O)C(O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H68N4O4/c1-26(10-15-33(42)40-23-7-4-6-19-38-21-9-22-39-20-8-5-18-37)29-13-14-30-28-12-11-27-24-36(43,44)32(41)25-35(27,3)31(28)16-17-34(29,30)2/h26-32,38-39,41,43-44H,4-25,37H2,1-3H3,(H,40,42)/t26-,27-,28?,29-,30?,31?,32?,34-,35+/m1/s1
InChIKeyJJAIUSRKHRDUFI-RCBCROIBSA-N
XLogP4.31
TPSA139.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 54.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-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 171117936
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
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
[(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
(4R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 102037238
(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)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]-N-propan-2-ylpentanamide
CID 134356144
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 92974083
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 124914663
N-[4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]icosanamide
CID 174916795

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC(=O)NCCCCCNCCCNCCCCN)[C@H]1CCC2C3CC[C@@H]4CC(O)(O)C(O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is JJAIUSRKHRDUFI-RCBCROIBSA-N. The full InChI is InChI=1S/C36H68N4O4/c1-26(10-15-33(42)40-23-7-4-6-19-38-21-9-22-39-20-8-5-18-37)29-13-14-30-28-12-11-27-24-36(43,44)32(41)25-35(27,3)31(28)16-17-34(29,30)2/h26-32,38-39,41,43-44H,4-25,37H2,1-3H3,(H,40,42)/t26-,27-,28?,29-,30?,31?,32?,34-,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.96 g/mol, XLogP of 4.31, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69476388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).