[(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C34H46N6O5 — CID 162943168

IUPAC[(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCC[C@H](CNCCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](N/C(N)=N/C)c1ccnc(N)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H46N6O5/c1-5-7-10-23(20-38-16-6-2)21-44-31(43)34-30(42)26-12-9-8-11-25(26)29(41)33(34,45-34)15-13-22(3)18-27(40-32(36)37-4)24-14-17-39-28(35)19-24/h8-9,11-14,17,19,23,27,38H,5-7,10,15-16,18,20-21H2,1-4H3,(H2,35,39)(H3,36,37,40)/b22-13+/t23-,27-,33+,34+/m1/s1
InChIKeyYHGYSBNTZQXWGM-NAFUIOIASA-N
MW618.78 g/mol
LogP3.90
Rot. Bonds16

About [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162943168) has the molecular formula C34H46N6O5 and a molecular weight of 618.78 g/mol. Its IUPAC name is [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162943168
Molecular FormulaC34H46N6O5
Molecular Weight618.78 g/mol
Exact Mass618.35
IUPAC Name[(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCC[C@H](CNCCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](N/C(N)=N/C)c1ccnc(N)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H46N6O5/c1-5-7-10-23(20-38-16-6-2)21-44-31(43)34-30(42)26-12-9-8-11-25(26)29(41)33(34,45-34)15-13-22(3)18-27(40-32(36)37-4)24-14-17-39-28(35)19-24/h8-9,11-14,17,19,23,27,38H,5-7,10,15-16,18,20-21H2,1-4H3,(H2,35,39)(H3,36,37,40)/b22-13+/t23-,27-,33+,34+/m1/s1
InChIKeyYHGYSBNTZQXWGM-NAFUIOIASA-N
XLogP3.90
TPSA174.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Related Compounds

methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793604
2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162837100
hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163136796
2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163018660
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162791723
[(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163182485
methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162794785
2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793606
[5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793979
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163138547
2-amino-N-hexan-2-ylpyridine-4-carboxamide
CID 62201408
2-methyl-1-[(1S)-1-phenylpropyl]guanidine
CID 131145311

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162943168) is [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCC[C@H](CNCCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](N/C(N)=N/C)c1ccnc(N)c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is YHGYSBNTZQXWGM-NAFUIOIASA-N. The full InChI is InChI=1S/C34H46N6O5/c1-5-7-10-23(20-38-16-6-2)21-44-31(43)34-30(42)26-12-9-8-11-25(26)29(41)33(34,45-34)15-13-22(3)18-27(40-32(36)37-4)24-14-17-39-28(35)19-24/h8-9,11-14,17,19,23,27,38H,5-7,10,15-16,18,20-21H2,1-4H3,(H2,35,39)(H3,36,37,40)/b22-13+/t23-,27-,33+,34+/m1/s1.
What are the key properties of [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
[(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162943168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).