(2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide

C34H47N7O8 — CID 159737324

IUPAC(2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3OC(c4cccc(NC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC)C(C)C)c4)O[C@H]32)c2nc(C)[nH]c(=O)c21
InChIInChI=1S/C34H47N7O8/c1-6-14-40-26-29(37-19(4)38-31(26)45)41(34(40)46)32-28-27(24(17-42)47-32)48-33(49-28)21-11-9-12-22(15-21)39-30(44)20(10-7-8-13-35)16-23(43)25(36-5)18(2)3/h6,9,11-12,15,18,20,24-25,27-28,32-33,36,42H,1,7-8,10,13-14,16-17,35H2,2-5H3,(H,39,44)(H,37,38,45)/t20-,24-,25+,27-,28-,32-,33?/m1/s1
InChIKeyXHHPUGSABIPNBN-SILSEZNISA-N
MW681.79 g/mol
LogP1.64
Rot. Bonds16

About (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide

(2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide (PubChem CID 159737324) has the molecular formula C34H47N7O8 and a molecular weight of 681.79 g/mol. Its IUPAC name is (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide
PubChem CID159737324
Molecular FormulaC34H47N7O8
Molecular Weight681.79 g/mol
Exact Mass681.35
IUPAC Name(2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3OC(c4cccc(NC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC)C(C)C)c4)O[C@H]32)c2nc(C)[nH]c(=O)c21
InChIInChI=1S/C34H47N7O8/c1-6-14-40-26-29(37-19(4)38-31(26)45)41(34(40)46)32-28-27(24(17-42)47-32)48-33(49-28)21-11-9-12-22(15-21)39-30(44)20(10-7-8-13-35)16-23(43)25(36-5)18(2)3/h6,9,11-12,15,18,20,24-25,27-28,32-33,36,42H,1,7-8,10,13-14,16-17,35H2,2-5H3,(H,39,44)(H,37,38,45)/t20-,24-,25+,27-,28-,32-,33?/m1/s1
InChIKeyXHHPUGSABIPNBN-SILSEZNISA-N
XLogP1.64
TPSA204.82 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide with MolForge

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Related Compounds

6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 123957844
9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
CID 136963310
[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
CID 159239180
[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136645113
(2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide
CID 58560193
[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 135546146
(2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid
CID 159213046
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
5-amino-2-methyl-N-(3-pyrazol-1-ylphenyl)pentanamide
CID 104683774
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
(2S)-2-amino-N-[3-(1,3-dioxolan-2-yl)phenyl]propanamide
CID 106911920
[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
CID 139317223

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide?
The IUPAC name of (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide (CID 159737324) is (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide is C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3OC(c4cccc(NC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC)C(C)C)c4)O[C@H]32)c2nc(C)[nH]c(=O)c21.
What is the InChIKey of (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide?
The InChIKey is XHHPUGSABIPNBN-SILSEZNISA-N. The full InChI is InChI=1S/C34H47N7O8/c1-6-14-40-26-29(37-19(4)38-31(26)45)41(34(40)46)32-28-27(24(17-42)47-32)48-33(49-28)21-11-9-12-22(15-21)39-30(44)20(10-7-8-13-35)16-23(43)25(36-5)18(2)3/h6,9,11-12,15,18,20,24-25,27-28,32-33,36,42H,1,7-8,10,13-14,16-17,35H2,2-5H3,(H,39,44)(H,37,38,45)/t20-,24-,25+,27-,28-,32-,33?/m1/s1.
What are the key properties of (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide?
(2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide has a molecular weight of 681.79 g/mol, XLogP of 1.64, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide is sourced from PubChem (CID 159737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).