5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide

C33H52N4O7 — CID 143943790

IUPAC5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
SMILESCC[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc(O)c(O)cc2[C@@H](NC(=O)CCCCNCCCNCCCN)[C@H]1COC
InChIInChI=1S/C33H52N4O7/c1-5-22-25(20-42-2)32(37-30(40)10-6-7-12-35-14-9-15-36-13-8-11-34)24-19-27(39)26(38)18-23(24)31(22)21-16-28(43-3)33(41)29(17-21)44-4/h16-19,22,25,31-32,35-36,38-39,41H,5-15,20,34H2,1-4H3,(H,37,40)/t22-,25-,31-,32+/m0/s1
InChIKeyWCRKHGFVVMVTON-NLHBJDHUSA-N
MW616.80 g/mol
LogP3.50
Rot. Bonds19

About 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide

5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide (PubChem CID 143943790) has the molecular formula C33H52N4O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide.

Molecular Properties

Compound Name5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
PubChem CID143943790
Molecular FormulaC33H52N4O7
Molecular Weight616.80 g/mol
Exact Mass616.38
IUPAC Name5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
SMILESCC[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc(O)c(O)cc2[C@@H](NC(=O)CCCCNCCCNCCCN)[C@H]1COC
InChIInChI=1S/C33H52N4O7/c1-5-22-25(20-42-2)32(37-30(40)10-6-7-12-35-14-9-15-36-13-8-11-34)24-19-27(39)26(38)18-23(24)31(22)21-16-28(43-3)33(41)29(17-21)44-4/h16-19,22,25,31-32,35-36,38-39,41H,5-15,20,34H2,1-4H3,(H,37,40)/t22-,25-,31-,32+/m0/s1
InChIKeyWCRKHGFVVMVTON-NLHBJDHUSA-N
XLogP3.50
TPSA167.56 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 53.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide with MolForge

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Related Compounds

3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide
CID 89101771
N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide
CID 46179334
N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide
CID 46178884
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propanamide
CID 70920112
N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide
CID 58349561
N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide
CID 59566134
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
CID 58349530
N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide
CID 89193573
[5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate
CID 91496923
1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[13-(3-aminopropylamino)tridecyl]urea
CID 58349509
N-[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[2-(diethylamino)ethylamino]propanamide
CID 143943770
1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea
CID 46179523

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
The IUPAC name of 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide (CID 143943790) is 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide.
What is the SMILES notation for 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
The canonical SMILES for 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide is CC[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc(O)c(O)cc2[C@@H](NC(=O)CCCCNCCCNCCCN)[C@H]1COC.
What is the InChIKey of 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
The InChIKey is WCRKHGFVVMVTON-NLHBJDHUSA-N. The full InChI is InChI=1S/C33H52N4O7/c1-5-22-25(20-42-2)32(37-30(40)10-6-7-12-35-14-9-15-36-13-8-11-34)24-19-27(39)26(38)18-23(24)31(22)21-16-28(43-3)33(41)29(17-21)44-4/h16-19,22,25,31-32,35-36,38-39,41H,5-15,20,34H2,1-4H3,(H,37,40)/t22-,25-,31-,32+/m0/s1.
What are the key properties of 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide has a molecular weight of 616.80 g/mol, XLogP of 3.50, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide is sourced from PubChem (CID 143943790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).