tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

C29H38N4O5S — CID 10209591

IUPACtert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
SMILESCc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3CC2C(=O)NC(CCCCN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H38N4O5S/c1-19-12-14-20(15-13-19)39(36,37)33-18-25-22(21-9-5-6-10-23(21)31-25)17-26(33)27(34)32-24(11-7-8-16-30)28(35)38-29(2,3)4/h5-6,9-10,12-15,24,26,31H,7-8,11,16-18,30H2,1-4H3,(H,32,34)
InChIKeyAUIVFOQSNJTHAN-UHFFFAOYSA-N
MW554.71 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (PubChem CID 10209591) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
PubChem CID10209591
Molecular FormulaC29H38N4O5S
Molecular Weight554.71 g/mol
Exact Mass554.26
IUPAC Nametert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
SMILESCc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3CC2C(=O)NC(CCCCN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H38N4O5S/c1-19-12-14-20(15-13-19)39(36,37)33-18-25-22(21-9-5-6-10-23(21)31-25)17-26(33)27(34)32-24(11-7-8-16-30)28(35)38-29(2,3)4/h5-6,9-10,12-15,24,26,31H,7-8,11,16-18,30H2,1-4H3,(H,32,34)
InChIKeyAUIVFOQSNJTHAN-UHFFFAOYSA-N
XLogP3.55
TPSA134.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid
CID 22729506
N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 10144000
(3R)-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 20640753
tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44578774
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 134144323
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53304869
tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate
CID 59890522
methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10413809
tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate
CID 22901219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The IUPAC name of tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (CID 10209591) is tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The canonical SMILES for tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is Cc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3CC2C(=O)NC(CCCCN)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The InChIKey is AUIVFOQSNJTHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-19-12-14-20(15-13-19)39(36,37)33-18-25-22(21-9-5-6-10-23(21)31-25)17-26(33)27(34)32-24(11-7-8-16-30)28(35)38-29(2,3)4/h5-6,9-10,12-15,24,26,31H,7-8,11,16-18,30H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate has a molecular weight of 554.71 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 10209591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).