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

C35H49N5O4 — CID 21334277

IUPACtert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccccc2)C1)C(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49N5O4/c1-24(28-21-37-29-17-9-8-16-27(28)29)31(33(42)38-30(18-10-11-19-36)34(43)44-35(2,3)4)39-32(41)26-15-12-20-40(23-26)22-25-13-6-5-7-14-25/h5-9,13-14,16-17,21,24,26,30-31,37H,10-12,15,18-20,22-23,36H2,1-4H3,(H,38,42)(H,39,41)
InChIKeyKJDPZFINBIEQAX-UHFFFAOYSA-N
MW603.81 g/mol
LogP4.62
Rot. Bonds13

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

tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate (PubChem CID 21334277) has the molecular formula C35H49N5O4 and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
PubChem CID21334277
Molecular FormulaC35H49N5O4
Molecular Weight603.81 g/mol
Exact Mass603.38
IUPAC Nametert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccccc2)C1)C(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49N5O4/c1-24(28-21-37-29-17-9-8-16-27(28)29)31(33(42)38-30(18-10-11-19-36)34(43)44-35(2,3)4)39-32(41)26-15-12-20-40(23-26)22-25-13-6-5-7-14-25/h5-9,13-14,16-17,21,24,26,30-31,37H,10-12,15,18-20,22-23,36H2,1-4H3,(H,38,42)(H,39,41)
InChIKeyKJDPZFINBIEQAX-UHFFFAOYSA-N
XLogP4.62
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate
CID 101093121
tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate
CID 21334266
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
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
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
N-[(2S)-1-aminopropan-2-yl]-1-benzylpiperidine-3-carboxamide;dihydrochloride
CID 120507626
tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
CID 102020139
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-benzylpiperidine-3-carboxamide
CID 58590778
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
methyl (3R)-3-[[(3R)-1-benzylpiperidine-3-carbonyl]amino]butanoate
CID 95967789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?
The IUPAC name of tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate (CID 21334277) is tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate is CC(c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccccc2)C1)C(=O)NC(CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?
The InChIKey is KJDPZFINBIEQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O4/c1-24(28-21-37-29-17-9-8-16-27(28)29)31(33(42)38-30(18-10-11-19-36)34(43)44-35(2,3)4)39-32(41)26-15-12-20-40(23-26)22-25-13-6-5-7-14-25/h5-9,13-14,16-17,21,24,26,30-31,37H,10-12,15,18-20,22-23,36H2,1-4H3,(H,38,42)(H,39,41).
What are the key properties of tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?
tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate has a molecular weight of 603.81 g/mol, XLogP of 4.62, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate is sourced from PubChem (CID 21334277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).