N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide

C32H46N6O8 — CID 143932856

IUPACN-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide
SMILESNCCCNCCCCNCCCNCc1ccc(C(=O)NC2[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)c4c(cc5c(c4O)OCO5)[C@@H]23)cc1
InChIInChI=1S/C32H46N6O8/c33-9-3-12-34-10-1-2-11-35-13-4-14-36-16-18-5-7-19(8-6-18)31(43)37-24-22-20-15-21-30(46-17-45-21)26(39)23(20)32(44)38-25(22)28(41)29(42)27(24)40/h5-8,15,22,24-25,27-29,34-36,39-42H,1-4,9-14,16-17,33H2,(H,37,43)(H,38,44)/t22-,24?,25+,27-,28-,29+/m0/s1
InChIKeySZUDIVWNMVFOLI-LNZOKBLESA-N
MW642.75 g/mol
LogP-1.00
Rot. Bonds16

About N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide

N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide (PubChem CID 143932856) has the molecular formula C32H46N6O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide
PubChem CID143932856
Molecular FormulaC32H46N6O8
Molecular Weight642.75 g/mol
Exact Mass642.34
IUPAC NameN-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide
SMILESNCCCNCCCCNCCCNCc1ccc(C(=O)NC2[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)c4c(cc5c(c4O)OCO5)[C@@H]23)cc1
InChIInChI=1S/C32H46N6O8/c33-9-3-12-34-10-1-2-11-35-13-4-14-36-16-18-5-7-19(8-6-18)31(43)37-24-22-20-15-21-30(46-17-45-21)26(39)23(20)32(44)38-25(22)28(41)29(42)27(24)40/h5-8,15,22,24-25,27-29,34-36,39-42H,1-4,9-14,16-17,33H2,(H,37,43)(H,38,44)/t22-,24?,25+,27-,28-,29+/m0/s1
InChIKeySZUDIVWNMVFOLI-LNZOKBLESA-N
XLogP-1.00
TPSA219.69 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 5-1.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide with MolForge

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Related Compounds

N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-fluorobenzamide
CID 45101284
4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide
CID 75090064
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide
CID 67162421
N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide
CID 163748612
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]carbamic acid
CID 89477231
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide
CID 58275655
(1R,2R,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 154497155
2,3,4,7-tetrahydroxy-1-(2-methylpropylamino)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 75092685
(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-(hydroxymethyl)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 53380920
N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide
CID 162545021
(2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-piperidin-1-yl-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 70919157
(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-hydroxybutanoate
CID 85141237

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide?
The IUPAC name of N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide (CID 143932856) is N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide.
What is the SMILES notation for N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide?
The canonical SMILES for N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide is NCCCNCCCCNCCCNCc1ccc(C(=O)NC2[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)c4c(cc5c(c4O)OCO5)[C@@H]23)cc1.
What is the InChIKey of N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide?
The InChIKey is SZUDIVWNMVFOLI-LNZOKBLESA-N. The full InChI is InChI=1S/C32H46N6O8/c33-9-3-12-34-10-1-2-11-35-13-4-14-36-16-18-5-7-19(8-6-18)31(43)37-24-22-20-15-21-30(46-17-45-21)26(39)23(20)32(44)38-25(22)28(41)29(42)27(24)40/h5-8,15,22,24-25,27-29,34-36,39-42H,1-4,9-14,16-17,33H2,(H,37,43)(H,38,44)/t22-,24?,25+,27-,28-,29+/m0/s1.
What are the key properties of N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide?
N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide has a molecular weight of 642.75 g/mol, XLogP of -1.00, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide is sourced from PubChem (CID 143932856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).