(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C34H48N4O6S2 — CID 88548423

IUPAC(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(CO)c(OCCOc2ccc(/C=C/C(=O)N3CCN(C)CC3)cc2OC)cc1N
InChIInChI=1S/C34H48N4O6S2/c1-5-45-34(46-6-2)28-8-7-13-38(28)33(41)26-21-25(23-39)30(22-27(26)35)44-19-18-43-29-11-9-24(20-31(29)42-4)10-12-32(40)37-16-14-36(3)15-17-37/h9-12,20-22,28,34,39H,5-8,13-19,23,35H2,1-4H3/b12-10+/t28-/m0/s1
InChIKeyFHTXHPTXQSSBKW-LNMUWQJVSA-N
MW672.91 g/mol
LogP4.45
Rot. Bonds15

About (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 88548423) has the molecular formula C34H48N4O6S2 and a molecular weight of 672.91 g/mol. Its IUPAC name is (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID88548423
Molecular FormulaC34H48N4O6S2
Molecular Weight672.91 g/mol
Exact Mass672.30
IUPAC Name(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(CO)c(OCCOc2ccc(/C=C/C(=O)N3CCN(C)CC3)cc2OC)cc1N
InChIInChI=1S/C34H48N4O6S2/c1-5-45-34(46-6-2)28-8-7-13-38(28)33(41)26-21-25(23-39)30(22-27(26)35)44-19-18-43-29-11-9-24(20-31(29)42-4)10-12-32(40)37-16-14-36(3)15-17-37/h9-12,20-22,28,34,39H,5-8,13-19,23,35H2,1-4H3/b12-10+/t28-/m0/s1
InChIKeyFHTXHPTXQSSBKW-LNMUWQJVSA-N
XLogP4.45
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.91
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-[4-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one
CID 88548422
(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46934360
2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate
CID 101343062
methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
CID 101111489
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
[2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 10815788
(6aS)-3-[3-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 12016549
1-[4-[3-[4-[2-[[(6aS)-2-(hydroxymethyl)-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-3-[4-[2-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]-3-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123364989
(6aS)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123599223
(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123848111
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 88548423) is (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(CO)c(OCCOc2ccc(/C=C/C(=O)N3CCN(C)CC3)cc2OC)cc1N.
What is the InChIKey of (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is FHTXHPTXQSSBKW-LNMUWQJVSA-N. The full InChI is InChI=1S/C34H48N4O6S2/c1-5-45-34(46-6-2)28-8-7-13-38(28)33(41)26-21-25(23-39)30(22-27(26)35)44-19-18-43-29-11-9-24(20-31(29)42-4)10-12-32(40)37-16-14-36(3)15-17-37/h9-12,20-22,28,34,39H,5-8,13-19,23,35H2,1-4H3/b12-10+/t28-/m0/s1.
What are the key properties of (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 672.91 g/mol, XLogP of 4.45, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 88548423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).