N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide

C28H31N3O4 — CID 91036827

IUPACN-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide
SMILESO=C(C=Cc1ccc2c(c1)CC[C@H]2N(C(=O)C1CCC1)[C@H](CO)Cc1c[nH]c2ccccc12)NO
InChIInChI=1S/C28H31N3O4/c32-17-22(15-21-16-29-25-7-2-1-6-23(21)25)31(28(34)19-4-3-5-19)26-12-10-20-14-18(8-11-24(20)26)9-13-27(33)30-35/h1-2,6-9,11,13-14,16,19,22,26,29,32,35H,3-5,10,12,15,17H2,(H,30,33)/t22-,26+/m0/s1
InChIKeyNKVSFLAACCYXDC-BKMJKUGQSA-N
MW473.57 g/mol
LogP3.91
Rot. Bonds8

About N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide

N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide (PubChem CID 91036827) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide
PubChem CID91036827
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide
SMILESO=C(C=Cc1ccc2c(c1)CC[C@H]2N(C(=O)C1CCC1)[C@H](CO)Cc1c[nH]c2ccccc12)NO
InChIInChI=1S/C28H31N3O4/c32-17-22(15-21-16-29-25-7-2-1-6-23(21)25)31(28(34)19-4-3-5-19)26-12-10-20-14-18(8-11-24(20)26)9-13-27(33)30-35/h1-2,6-9,11,13-14,16,19,22,26,29,32,35H,3-5,10,12,15,17H2,(H,30,33)/t22-,26+/m0/s1
InChIKeyNKVSFLAACCYXDC-BKMJKUGQSA-N
XLogP3.91
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-(2-hydroxyethyl)amino]-3-(1H-indol-3-yl)propanamide
CID 91504461
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
CID 90862319
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 91271906
2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 58614559
N-hydroxy-3-[1-[(2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 58614448
N-hydroxy-3-[1-[(2-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702
(E)-N-hydroxy-3-[1-[2-(2-hydroxyethoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614458
(E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613521
(E)-N-hydroxy-3-[(1R)-1-[(4-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 87922900
4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 76838363

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide (CID 91036827) is N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide is O=C(C=Cc1ccc2c(c1)CC[C@H]2N(C(=O)C1CCC1)[C@H](CO)Cc1c[nH]c2ccccc12)NO.
What is the InChIKey of N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide?
The InChIKey is NKVSFLAACCYXDC-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H31N3O4/c32-17-22(15-21-16-29-25-7-2-1-6-23(21)25)31(28(34)19-4-3-5-19)26-12-10-20-14-18(8-11-24(20)26)9-13-27(33)30-35/h1-2,6-9,11,13-14,16,19,22,26,29,32,35H,3-5,10,12,15,17H2,(H,30,33)/t22-,26+/m0/s1.
What are the key properties of N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide?
N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 91036827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).