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

C53H69N7O16 — CID 153483120

IUPACprop-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
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc3)c(C(=O)N3CCC[C@H]3CO)cc2OC)c(OC)cc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C53H69N7O16/c1-8-21-74-51(67)56-40-27-44(42(70-6)25-38(40)49(65)59-19-10-13-36(59)29-61)72-23-12-24-73-45-28-41(39(26-43(45)71-7)50(66)60-20-11-14-37(60)30-62)57-52(68)76-31-34-15-17-35(18-16-34)55-47(63)33(5)54-48(64)46(32(3)4)58-53(69)75-22-9-2/h8-9,15-18,25-28,32-33,36-37,46,61-62H,1-2,10-14,19-24,29-31H2,3-7H3,(H,54,64)(H,55,63)(H,56,67)(H,57,68)(H,58,69)/t33-,36-,37-,46-/m0/s1
InChIKeyUPLRNZPYBWFULT-PMFOWUNCSA-N
MW1060.17 g/mol
LogP5.61
Rot. Bonds26

About 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

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 (PubChem CID 153483120) has the molecular formula C53H69N7O16 and a molecular weight of 1060.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID153483120
Molecular FormulaC53H69N7O16
Molecular Weight1060.17 g/mol
Exact Mass1059.48
IUPAC Nameprop-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
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc3)c(C(=O)N3CCC[C@H]3CO)cc2OC)c(OC)cc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C53H69N7O16/c1-8-21-74-51(67)56-40-27-44(42(70-6)25-38(40)49(65)59-19-10-13-36(59)29-61)72-23-12-24-73-45-28-41(39(26-43(45)71-7)50(66)60-20-11-14-37(60)30-62)57-52(68)76-31-34-15-17-35(18-16-34)55-47(63)33(5)54-48(64)46(32(3)4)58-53(69)75-22-9-2/h8-9,15-18,25-28,32-33,36-37,46,61-62H,1-2,10-14,19-24,29-31H2,3-7H3,(H,54,64)(H,55,63)(H,56,67)(H,57,68)(H,58,69)/t33-,36-,37-,46-/m0/s1
InChIKeyUPLRNZPYBWFULT-PMFOWUNCSA-N
XLogP5.61
TPSA291.19 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.17
LogP ≤ 55.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[3-[5-carbamoyloxy-4-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175214723
[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175152623
[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate
CID 166072967
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
CID 158680219
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 87402172
tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 156661153
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077
4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 135351130
[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
CID 166072958
[4-[(3R)-3-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-2-oxobutyl]phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[4-[(3R)-3-[[(2R)-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-2-methylphenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 147614746
methyl 4-[4-[(2S)-2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]butanoate
CID 145325720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc3)c(C(=O)N3CCC[C@H]3CO)cc2OC)c(OC)cc1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 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?
The InChIKey is UPLRNZPYBWFULT-PMFOWUNCSA-N. The full InChI is InChI=1S/C53H69N7O16/c1-8-21-74-51(67)56-40-27-44(42(70-6)25-38(40)49(65)59-19-10-13-36(59)29-61)72-23-12-24-73-45-28-41(39(26-43(45)71-7)50(66)60-20-11-14-37(60)30-62)57-52(68)76-31-34-15-17-35(18-16-34)55-47(63)33(5)54-48(64)46(32(3)4)58-53(69)75-22-9-2/h8-9,15-18,25-28,32-33,36-37,46,61-62H,1-2,10-14,19-24,29-31H2,3-7H3,(H,54,64)(H,55,63)(H,56,67)(H,57,68)(H,58,69)/t33-,36-,37-,46-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1060.17 g/mol, XLogP of 5.61, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153483120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).