[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium

C37H45N6O6+ — CID 169298762

IUPAC[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)cc1
InChIInChI=1S/C37H44N6O6/c1-23(2)34(38)36(46)40-25(4)35(45)41-29-16-13-28(14-17-29)22-49-37(47)43(20-19-30-24(3)39-32-8-6-5-7-31(30)32)21-27-11-9-26(10-12-27)15-18-33(44)42-48/h5-18,23,25,34,39,48H,19-22,38H2,1-4H3,(H,40,46)(H,41,45)(H,42,44)/p+1/b18-15+/t25-,34+/m1/s1
InChIKeyAOLKEAVBCUQFID-LOGFPKLUSA-O
MW669.80 g/mol
LogP4.09
Rot. Bonds14

About [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium

[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium (PubChem CID 169298762) has the molecular formula C37H45N6O6+ and a molecular weight of 669.80 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium
PubChem CID169298762
Molecular FormulaC37H45N6O6+
Molecular Weight669.80 g/mol
Exact Mass669.34
IUPAC Name[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)cc1
InChIInChI=1S/C37H44N6O6/c1-23(2)34(38)36(46)40-25(4)35(45)41-29-16-13-28(14-17-29)22-49-37(47)43(20-19-30-24(3)39-32-8-6-5-7-31(30)32)21-27-11-9-26(10-12-27)15-18-33(44)42-48/h5-18,23,25,34,39,48H,19-22,38H2,1-4H3,(H,40,46)(H,41,45)(H,42,44)/p+1/b18-15+/t25-,34+/m1/s1
InChIKeyAOLKEAVBCUQFID-LOGFPKLUSA-O
XLogP4.09
TPSA180.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 177267427
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
CID 87691051
CID 87691051
tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
CID 155557199
amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 158618039
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
(E)-N-hydroxy-3-[2-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 87306269
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide
CID 142365709
(E)-N-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]prop-2-enamide;(E)-N-methyl-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enamide
CID 162293551

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium (CID 169298762) is [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium is Cc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)cc1.
What is the InChIKey of [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium?
The InChIKey is AOLKEAVBCUQFID-LOGFPKLUSA-O. The full InChI is InChI=1S/C37H44N6O6/c1-23(2)34(38)36(46)40-25(4)35(45)41-29-16-13-28(14-17-29)22-49-37(47)43(20-19-30-24(3)39-32-8-6-5-7-31(30)32)21-27-11-9-26(10-12-27)15-18-33(44)42-48/h5-18,23,25,34,39,48H,19-22,38H2,1-4H3,(H,40,46)(H,41,45)(H,42,44)/p+1/b18-15+/t25-,34+/m1/s1.
What are the key properties of [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium?
[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium has a molecular weight of 669.80 g/mol, XLogP of 4.09, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 169298762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).