tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate

C32H40N4O7 — CID 71536691

IUPACtert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40N4O7/c1-32(2,3)43-31(39)36-15-13-22(14-16-36)30(38)34-24(18-23-19-33-26-8-6-5-7-25(23)26)20-42-27-11-9-21(17-28(27)41-4)10-12-29(37)35-40/h5-12,17,19,22,24,33,40H,13-16,18,20H2,1-4H3,(H,34,38)(H,35,37)/b12-10+/t24-/m0/s1
InChIKeyOHQHNACKJWVGEP-YKATVRGKSA-N
MW592.69 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 71536691) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID71536691
Molecular FormulaC32H40N4O7
Molecular Weight592.69 g/mol
Exact Mass592.29
IUPAC Nametert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40N4O7/c1-32(2,3)43-31(39)36-15-13-22(14-16-36)30(38)34-24(18-23-19-33-26-8-6-5-7-25(23)26)20-42-27-11-9-21(17-28(27)41-4)10-12-29(37)35-40/h5-12,17,19,22,24,33,40H,13-16,18,20H2,1-4H3,(H,34,38)(H,35,37)/b12-10+/t24-/m0/s1
InChIKeyOHQHNACKJWVGEP-YKATVRGKSA-N
XLogP4.45
TPSA142.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 90670117
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55810468
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3535346
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7097584
tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094506
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 174489341
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
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 71536691) is tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate is COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is OHQHNACKJWVGEP-YKATVRGKSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-32(2,3)43-31(39)36-15-13-22(14-16-36)30(38)34-24(18-23-19-33-26-8-6-5-7-25(23)26)20-42-27-11-9-21(17-28(27)41-4)10-12-29(37)35-40/h5-12,17,19,22,24,33,40H,13-16,18,20H2,1-4H3,(H,34,38)(H,35,37)/b12-10+/t24-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71536691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).