2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C60H62N8O12 — CID 158021613

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESC=O.CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.O=C(OC(=O)C1Cc2c([nH]c3ccccc23)CN1)c1ccccc1
InChIInChI=1S/C19H16N2O3.C17H20N2O4.C12H12N2O2.C11H12N2O2.CH2O/c22-18(12-6-2-1-3-7-12)24-19(23)16-10-14-13-8-4-5-9-15(13)21-17(14)11-20-16;1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2/h1-9,16,20-21H,10-11H2;4-7,14,18H,8-9H2,1-3H3,(H,20,21);1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1H2
InChIKeyFGCYOLZHEPPVDT-UHFFFAOYSA-N
MW1087.20 g/mol
LogP7.68
Rot. Bonds7

About 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 158021613) has the molecular formula C60H62N8O12 and a molecular weight of 1087.20 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID158021613
Molecular FormulaC60H62N8O12
Molecular Weight1087.20 g/mol
Exact Mass1086.45
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESC=O.CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.O=C(OC(=O)C1Cc2c([nH]c3ccccc23)CN1)c1ccccc1
InChIInChI=1S/C19H16N2O3.C17H20N2O4.C12H12N2O2.C11H12N2O2.CH2O/c22-18(12-6-2-1-3-7-12)24-19(23)16-10-14-13-8-4-5-9-15(13)21-17(14)11-20-16;1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2/h1-9,16,20-21H,10-11H2;4-7,14,18H,8-9H2,1-3H3,(H,20,21);1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1H2
InChIKeyFGCYOLZHEPPVDT-UHFFFAOYSA-N
XLogP7.68
TPSA315.12 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.20
LogP ≤ 57.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

benzyl (2S)-1-[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]-5-benzoylpyrrolidine-2-carboxylate
CID 44303900
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
methyl 2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 381617
LU-Mono-WY
CID 16066529
Cbz-D-Trp-Phe-D-Trp-OBn
CID 15755330
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606551
methyl 2-[[2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129895
Benzyloxycarbonyl-D-Trp-Phe-D-Trp-OH
CID 15755328
Benzyloxycarbonyl-Phe-D-Trp-D-Trp-OH
CID 15755329
Cbz-Phe-D-Trp-D-Trp-OBn
CID 15755331

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 158021613) is 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is C=O.CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.O=C(OC(=O)C1Cc2c([nH]c3ccccc23)CN1)c1ccccc1.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is FGCYOLZHEPPVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3.C17H20N2O4.C12H12N2O2.C11H12N2O2.CH2O/c22-18(12-6-2-1-3-7-12)24-19(23)16-10-14-13-8-4-5-9-15(13)21-17(14)11-20-16;1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2/h1-9,16,20-21H,10-11H2;4-7,14,18H,8-9H2,1-3H3,(H,20,21);1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1H2.
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 1087.20 g/mol, XLogP of 7.68, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 158021613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).