(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

C43H56N4O10S2 — CID 88548422

IUPAC(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
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(CO)c(OCCOc2ccc(/C=C/C(=O)N3CCN(C(=O)c4cc(CO)c(OC)c(OC)c4)CC3)cc2OC)cc1N
InChIInChI=1S/C43H56N4O10S2/c1-6-58-43(59-7-2)34-9-8-14-47(34)42(52)32-23-30(26-48)36(25-33(32)44)57-20-19-56-35-12-10-28(21-37(35)53-3)11-13-39(50)45-15-17-46(18-16-45)41(51)29-22-31(27-49)40(55-5)38(24-29)54-4/h10-13,21-25,34,43,48-49H,6-9,14-20,26-27,44H2,1-5H3/b13-11+/t34-/m0/s1
InChIKeyWUDCEEOOIYQZFK-RRWOZZHQSA-N
MW853.07 g/mol
LogP5.17
Rot. Bonds19

About (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

(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 (PubChem CID 88548422) has the molecular formula C43H56N4O10S2 and a molecular weight of 853.07 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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID88548422
Molecular FormulaC43H56N4O10S2
Molecular Weight853.07 g/mol
Exact Mass852.34
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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(CO)c(OCCOc2ccc(/C=C/C(=O)N3CCN(C(=O)c4cc(CO)c(OC)c(OC)c4)CC3)cc2OC)cc1N
InChIInChI=1S/C43H56N4O10S2/c1-6-58-43(59-7-2)34-9-8-14-47(34)42(52)32-23-30(26-48)36(25-33(32)44)57-20-19-56-35-12-10-28(21-37(35)53-3)11-13-39(50)45-15-17-46(18-16-45)41(51)29-22-31(27-49)40(55-5)38(24-29)54-4/h10-13,21-25,34,43,48-49H,6-9,14-20,26-27,44H2,1-5H3/b13-11+/t34-/m0/s1
InChIKeyWUDCEEOOIYQZFK-RRWOZZHQSA-N
XLogP5.17
TPSA173.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.07
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-methylpiperazin-1-yl)prop-2-en-1-one
CID 88548423
(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
[2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 10815788
(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46199237
(E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421688
(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
(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
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
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
(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

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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one (CID 88548422) is (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.
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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(CO)c(OCCOc2ccc(/C=C/C(=O)N3CCN(C(=O)c4cc(CO)c(OC)c(OC)c4)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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WUDCEEOOIYQZFK-RRWOZZHQSA-N. The full InChI is InChI=1S/C43H56N4O10S2/c1-6-58-43(59-7-2)34-9-8-14-47(34)42(52)32-23-30(26-48)36(25-33(32)44)57-20-19-56-35-12-10-28(21-37(35)53-3)11-13-39(50)45-15-17-46(18-16-45)41(51)29-22-31(27-49)40(55-5)38(24-29)54-4/h10-13,21-25,34,43,48-49H,6-9,14-20,26-27,44H2,1-5H3/b13-11+/t34-/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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 853.07 g/mol, XLogP of 5.17, 19 rotatable bonds, 3 hydrogen bond donors, and 13 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-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 88548422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).