benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

C30H34N2O4 — CID 6737186

IUPACbenzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34N2O4/c33-28(35-18-20-6-2-1-3-7-20)27(13-24-17-31-26-9-5-4-8-25(24)26)32-29(34)36-19-30-14-21-10-22(15-30)12-23(11-21)16-30/h1-9,17,21-23,27,31H,10-16,18-19H2,(H,32,34)
InChIKeyDKSOCJAKWHFJOZ-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.76
Rot. Bonds8

About benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 6737186) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID6737186
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Namebenzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34N2O4/c33-28(35-18-20-6-2-1-3-7-20)27(13-24-17-31-26-9-5-4-8-25(24)26)32-29(34)36-19-30-14-21-10-22(15-30)12-23(11-21)16-30/h1-9,17,21-23,27,31H,10-16,18-19H2,(H,32,34)
InChIKeyDKSOCJAKWHFJOZ-UHFFFAOYSA-N
XLogP5.76
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175525717
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (CID 6737186) is benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is DKSOCJAKWHFJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c33-28(35-18-20-6-2-1-3-7-20)27(13-24-17-31-26-9-5-4-8-25(24)26)32-29(34)36-19-30-14-21-10-22(15-30)12-23(11-21)16-30/h1-9,17,21-23,27,31H,10-16,18-19H2,(H,32,34).
What are the key properties of benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 486.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6737186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).