(E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide

C46H46Br2Cl2N4O6S — CID 87955233

IUPAC(E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)NCCCN3C[C@H](CO)CC3=O)c(-c3ccccc3Br)c2Cl)c(Cl)c1-c1ccccc1Br)NCCCN1C[C@H](CO)CC1=O
InChIInChI=1S/C46H46Br2Cl2N4O6S/c47-35-9-3-1-7-33(35)43-31(13-17-39(57)51-19-5-21-53-25-29(27-55)23-41(53)59)11-15-37(45(43)49)61-38-16-12-32(44(46(38)50)34-8-2-4-10-36(34)48)14-18-40(58)52-20-6-22-54-26-30(28-56)24-42(54)60/h1-4,7-18,29-30,55-56H,5-6,19-28H2,(H,51,57)(H,52,58)/b17-13+,18-14+/t29-,30-/m1/s1
InChIKeyROTSOJGOICIDNX-DEBRPPKXSA-N
MW1013.68 g/mol
LogP8.72
Rot. Bonds18

About (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide

(E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (PubChem CID 87955233) has the molecular formula C46H46Br2Cl2N4O6S and a molecular weight of 1013.68 g/mol. Its IUPAC name is (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
PubChem CID87955233
Molecular FormulaC46H46Br2Cl2N4O6S
Molecular Weight1013.68 g/mol
Exact Mass1010.09
IUPAC Name(E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)NCCCN3C[C@H](CO)CC3=O)c(-c3ccccc3Br)c2Cl)c(Cl)c1-c1ccccc1Br)NCCCN1C[C@H](CO)CC1=O
InChIInChI=1S/C46H46Br2Cl2N4O6S/c47-35-9-3-1-7-33(35)43-31(13-17-39(57)51-19-5-21-53-25-29(27-55)23-41(53)59)11-15-37(45(43)49)61-38-16-12-32(44(46(38)50)34-8-2-4-10-36(34)48)14-18-40(58)52-20-6-22-54-26-30(28-56)24-42(54)60/h1-4,7-18,29-30,55-56H,5-6,19-28H2,(H,51,57)(H,52,58)/b17-13+,18-14+/t29-,30-/m1/s1
InChIKeyROTSOJGOICIDNX-DEBRPPKXSA-N
XLogP8.72
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.68
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (CID 87955233) is (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)NCCCN3C[C@H](CO)CC3=O)c(-c3ccccc3Br)c2Cl)c(Cl)c1-c1ccccc1Br)NCCCN1C[C@H](CO)CC1=O.
What is the InChIKey of (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The InChIKey is ROTSOJGOICIDNX-DEBRPPKXSA-N. The full InChI is InChI=1S/C46H46Br2Cl2N4O6S/c47-35-9-3-1-7-33(35)43-31(13-17-39(57)51-19-5-21-53-25-29(27-55)23-41(53)59)11-15-37(45(43)49)61-38-16-12-32(44(46(38)50)34-8-2-4-10-36(34)48)14-18-40(58)52-20-6-22-54-26-30(28-56)24-42(54)60/h1-4,7-18,29-30,55-56H,5-6,19-28H2,(H,51,57)(H,52,58)/b17-13+,18-14+/t29-,30-/m1/s1.
What are the key properties of (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
(E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide has a molecular weight of 1013.68 g/mol, XLogP of 8.72, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 87955233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).