4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid

C35H41N3O7 — CID 14802507

IUPAC4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(OC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C35H41N3O7/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,38-34(43)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(42)37-20-29(23-7-3-2-4-8-23)44-31(41)12-11-30(39)40/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,42)(H,38,43)(H,39,40)
InChIKeyQSAQIPVKISWRAT-UHFFFAOYSA-N
MW615.73 g/mol
LogP5.29
Rot. Bonds12

About 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid

4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid (PubChem CID 14802507) has the molecular formula C35H41N3O7 and a molecular weight of 615.73 g/mol. Its IUPAC name is 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
PubChem CID14802507
Molecular FormulaC35H41N3O7
Molecular Weight615.73 g/mol
Exact Mass615.29
IUPAC Name4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(OC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C35H41N3O7/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,38-34(43)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(42)37-20-29(23-7-3-2-4-8-23)44-31(41)12-11-30(39)40/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,42)(H,38,43)(H,39,40)
InChIKeyQSAQIPVKISWRAT-UHFFFAOYSA-N
XLogP5.29
TPSA146.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 15673182
[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
CID 73354293
cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 57218079
(E)-4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 14802544
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
2-adamantyl N-[(2R)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 10791209
2-adamantyl N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 86747493
(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10100847
ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate
CID 10371967

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid (CID 14802507) is 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid is CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(OC(=O)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid?
The InChIKey is QSAQIPVKISWRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O7/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,38-34(43)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(42)37-20-29(23-7-3-2-4-8-23)44-31(41)12-11-30(39)40/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,42)(H,38,43)(H,39,40).
What are the key properties of 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid?
4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid has a molecular weight of 615.73 g/mol, XLogP of 5.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14802507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).