(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C27H37N2O5+ — CID 57113533

IUPAC(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCC(C)(C)OC(=O)[N+](C)(C[C@H](O)COc1ccccc1)C(=O)c1ccc2c(c1)CCCCC2N
InChIInChI=1S/C27H37N2O5/c1-27(2,3)34-26(32)29(4,17-21(30)18-33-22-11-6-5-7-12-22)25(31)20-14-15-23-19(16-20)10-8-9-13-24(23)28/h5-7,11-12,14-16,21,24,30H,8-10,13,17-18,28H2,1-4H3/q+1/t21-,24?,29?/m0/s1
InChIKeyALOZIHLLKIHVDG-FDFFXKAZSA-N
MW469.60 g/mol
LogP4.37
Rot. Bonds6

About (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 57113533) has the molecular formula C27H37N2O5+ and a molecular weight of 469.60 g/mol. Its IUPAC name is (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Name(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID57113533
Molecular FormulaC27H37N2O5+
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCC(C)(C)OC(=O)[N+](C)(C[C@H](O)COc1ccccc1)C(=O)c1ccc2c(c1)CCCCC2N
InChIInChI=1S/C27H37N2O5/c1-27(2,3)34-26(32)29(4,17-21(30)18-33-22-11-6-5-7-12-22)25(31)20-14-15-23-19(16-20)10-8-9-13-24(23)28/h5-7,11-12,14-16,21,24,30H,8-10,13,17-18,28H2,1-4H3/q+1/t21-,24?,29?/m0/s1
InChIKeyALOZIHLLKIHVDG-FDFFXKAZSA-N
XLogP4.37
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium with MolForge

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Related Compounds

3-[2-{[(3-Hydroxy-3-methyl-1-phenylbutyl)amino]carbonyl}-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017687
(2S)-3-(4-pentoxyphenyl)-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 44376231
Hydrocinnamamide, 4-(2-(diethylamino)ethoxy)-alpha-((3,4-dimethylbenzoyl)amino)-N,N-dipropyl-, oxalate, (+-)-
CID 42224
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methylbenzamide
CID 2812188
4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 53737684
4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 54524252
4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 67905891
4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 67905893
4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 67905894
4-[(3R)-3-[[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 67928254
4-[(3R)-3-[[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 67928258
4-[(3R)-3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 67928262

Frequently Asked Questions

What is the IUPAC name of (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 57113533) is (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is CC(C)(C)OC(=O)[N+](C)(C[C@H](O)COc1ccccc1)C(=O)c1ccc2c(c1)CCCCC2N.
What is the InChIKey of (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is ALOZIHLLKIHVDG-FDFFXKAZSA-N. The full InChI is InChI=1S/C27H37N2O5/c1-27(2,3)34-26(32)29(4,17-21(30)18-33-22-11-6-5-7-12-22)25(31)20-14-15-23-19(16-20)10-8-9-13-24(23)28/h5-7,11-12,14-16,21,24,30H,8-10,13,17-18,28H2,1-4H3/q+1/t21-,24?,29?/m0/s1.
What are the key properties of (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 469.60 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonyl)-[(2S)-2-hydroxy-3-phenoxypropyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 57113533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).