prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate

C39H52N4O12 — CID 87754899

IUPACprop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(C(=O)N2CCC[C@H]2CO)c(OC)cc1CCCCCOOc1cc(OC)c(C(=O)N2CCC[C@H]2CO)cc1NC(=O)OCC=C
InChIInChI=1S/C39H52N4O12/c1-5-17-52-38(48)40-31-21-29(36(46)42-15-10-13-27(42)24-44)33(50-3)20-26(31)12-8-7-9-19-54-55-35-23-34(51-4)30(22-32(35)41-39(49)53-18-6-2)37(47)43-16-11-14-28(43)25-45/h5-6,20-23,27-28,44-45H,1-2,7-19,24-25H2,3-4H3,(H,40,48)(H,41,49)/t27-,28-/m0/s1
InChIKeyYENAICOYITUVOV-NSOVKSMOSA-N
MW768.86 g/mol
LogP5.09
Rot. Bonds20

About prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate

prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate (PubChem CID 87754899) has the molecular formula C39H52N4O12 and a molecular weight of 768.86 g/mol. Its IUPAC name is prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate
PubChem CID87754899
Molecular FormulaC39H52N4O12
Molecular Weight768.86 g/mol
Exact Mass768.36
IUPAC Nameprop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(C(=O)N2CCC[C@H]2CO)c(OC)cc1CCCCCOOc1cc(OC)c(C(=O)N2CCC[C@H]2CO)cc1NC(=O)OCC=C
InChIInChI=1S/C39H52N4O12/c1-5-17-52-38(48)40-31-21-29(36(46)42-15-10-13-27(42)24-44)33(50-3)20-26(31)12-8-7-9-19-54-55-35-23-34(51-4)30(22-32(35)41-39(49)53-18-6-2)37(47)43-16-11-14-28(43)25-45/h5-6,20-23,27-28,44-45H,1-2,7-19,24-25H2,3-4H3,(H,40,48)(H,41,49)/t27-,28-/m0/s1
InChIKeyYENAICOYITUVOV-NSOVKSMOSA-N
XLogP5.09
TPSA194.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077
[5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 87918923
methyl 4-[4-[(2S)-2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]butanoate
CID 145325720
2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 58757587
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 153483120
9H-fluoren-9-ylmethyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate
CID 58757581
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 79027800
prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate
CID 129195828

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate (CID 87754899) is prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate is C=CCOC(=O)Nc1cc(C(=O)N2CCC[C@H]2CO)c(OC)cc1CCCCCOOc1cc(OC)c(C(=O)N2CCC[C@H]2CO)cc1NC(=O)OCC=C.
What is the InChIKey of prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate?
The InChIKey is YENAICOYITUVOV-NSOVKSMOSA-N. The full InChI is InChI=1S/C39H52N4O12/c1-5-17-52-38(48)40-31-21-29(36(46)42-15-10-13-27(42)24-44)33(50-3)20-26(31)12-8-7-9-19-54-55-35-23-34(51-4)30(22-32(35)41-39(49)53-18-6-2)37(47)43-16-11-14-28(43)25-45/h5-6,20-23,27-28,44-45H,1-2,7-19,24-25H2,3-4H3,(H,40,48)(H,41,49)/t27-,28-/m0/s1.
What are the key properties of prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate?
prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate has a molecular weight of 768.86 g/mol, XLogP of 5.09, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 87754899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).