tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate

C26H38N4O4 — CID 55620325

IUPACtert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C26H38N4O4/c1-18(31)29-22(15-19-16-27-21-12-8-7-11-20(19)21)23(32)28-17-26(13-9-5-6-10-14-26)30-24(33)34-25(2,3)4/h7-8,11-12,16,22,27H,5-6,9-10,13-15,17H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyNUJNNGWLMQGXPF-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 55620325) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate
PubChem CID55620325
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Nametert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C26H38N4O4/c1-18(31)29-22(15-19-16-27-21-12-8-7-11-20(19)21)23(32)28-17-26(13-9-5-6-10-14-26)30-24(33)34-25(2,3)4/h7-8,11-12,16,22,27H,5-6,9-10,13-15,17H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyNUJNNGWLMQGXPF-UHFFFAOYSA-N
XLogP3.95
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 31862587
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate (CID 55620325) is tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is NUJNNGWLMQGXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-18(31)29-22(15-19-16-27-21-12-8-7-11-20(19)21)23(32)28-17-26(13-9-5-6-10-14-26)30-24(33)34-25(2,3)4/h7-8,11-12,16,22,27H,5-6,9-10,13-15,17H2,1-4H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 470.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 55620325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).