tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate

C30H47N5O4 — CID 21334266

IUPACtert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate
SMILESCNCCCCC(NC(=O)C(NC(=O)C1CCCN(C)C1)C(C)c1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C30H47N5O4/c1-20(23-18-32-24-14-8-7-13-22(23)24)26(34-27(36)21-12-11-17-35(6)19-21)28(37)33-25(15-9-10-16-31-5)29(38)39-30(2,3)4/h7-8,13-14,18,20-21,25-26,31-32H,9-12,15-17,19H2,1-6H3,(H,33,37)(H,34,36)
InChIKeyRLZGQZVQONGYAB-UHFFFAOYSA-N
MW541.74 g/mol
LogP3.31
Rot. Bonds12

About tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate

tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate (PubChem CID 21334266) has the molecular formula C30H47N5O4 and a molecular weight of 541.74 g/mol. Its IUPAC name is tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate
PubChem CID21334266
Molecular FormulaC30H47N5O4
Molecular Weight541.74 g/mol
Exact Mass541.36
IUPAC Nametert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate
SMILESCNCCCCC(NC(=O)C(NC(=O)C1CCCN(C)C1)C(C)c1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C30H47N5O4/c1-20(23-18-32-24-14-8-7-13-22(23)24)26(34-27(36)21-12-11-17-35(6)19-21)28(37)33-25(15-9-10-16-31-5)29(38)39-30(2,3)4/h7-8,13-14,18,20-21,25-26,31-32H,9-12,15-17,19H2,1-6H3,(H,33,37)(H,34,36)
InChIKeyRLZGQZVQONGYAB-UHFFFAOYSA-N
XLogP3.31
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate with MolForge

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Related Compounds

tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
CID 21334277
tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate
CID 101093121
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 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate
CID 101093089
tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
CID 101093100
tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoate
CID 10372019
N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide
CID 59890552
tert-butyl 4-[3-[(3R)-3-[[5-(1H-indol-3-yl)-1-methoxy-1-oxopentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70180943
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
tert-butyl (2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoate
CID 81003648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate?
The IUPAC name of tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate (CID 21334266) is tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate.
What is the SMILES notation for tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate?
The canonical SMILES for tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate is CNCCCCC(NC(=O)C(NC(=O)C1CCCN(C)C1)C(C)c1c[nH]c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate?
The InChIKey is RLZGQZVQONGYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O4/c1-20(23-18-32-24-14-8-7-13-22(23)24)26(34-27(36)21-12-11-17-35(6)19-21)28(37)33-25(15-9-10-16-31-5)29(38)39-30(2,3)4/h7-8,13-14,18,20-21,25-26,31-32H,9-12,15-17,19H2,1-6H3,(H,33,37)(H,34,36).
What are the key properties of tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate?
tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate has a molecular weight of 541.74 g/mol, XLogP of 3.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate is sourced from PubChem (CID 21334266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).