prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate

C72H104N8O17Si2 — CID 140749100

IUPACprop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(C(=O)OCC=C)CCC4)cc3)c(C(=O)N3CC(=C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C72H104N8O17Si2/c1-17-32-93-66(85)72(29-23-30-72)65(84)76-55(24-22-31-74-67(73)86)62(81)75-50-27-25-49(26-28-50)44-95-69(88)78-57-41-61(59(90-12)39-54(57)64(83)80-43-48(4)37-52(80)46-97-99(15,16)71(8,9)10)92-35-21-19-20-34-91-60-40-56(77-68(87)94-33-18-2)53(38-58(60)89-11)63(82)79-42-47(3)36-51(79)45-96-98(13,14)70(5,6)7/h17-18,25-28,38-41,51-52,55H,1-4,19-24,29-37,42-46H2,5-16H3,(H,75,81)(H,76,84)(H,77,87)(H,78,88)(H3,73,74,86)/t51-,52-,55-/m0/s1
InChIKeyGIQGPAUFOCGIGG-NRKSEBELSA-N
MW1409.83 g/mol
LogP12.17
Rot. Bonds35

About prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate

prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 140749100) has the molecular formula C72H104N8O17Si2 and a molecular weight of 1409.83 g/mol. Its IUPAC name is prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID140749100
Molecular FormulaC72H104N8O17Si2
Molecular Weight1409.83 g/mol
Exact Mass1408.71
IUPAC Nameprop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(C(=O)OCC=C)CCC4)cc3)c(C(=O)N3CC(=C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C72H104N8O17Si2/c1-17-32-93-66(85)72(29-23-30-72)65(84)76-55(24-22-31-74-67(73)86)62(81)75-50-27-25-49(26-28-50)44-95-69(88)78-57-41-61(59(90-12)39-54(57)64(83)80-43-48(4)37-52(80)46-97-99(15,16)71(8,9)10)92-35-21-19-20-34-91-60-40-56(77-68(87)94-33-18-2)53(38-58(60)89-11)63(82)79-42-47(3)36-51(79)45-96-98(13,14)70(5,6)7/h17-18,25-28,38-41,51-52,55H,1-4,19-24,29-37,42-46H2,5-16H3,(H,75,81)(H,76,84)(H,77,87)(H,78,88)(H3,73,74,86)/t51-,52-,55-/m0/s1
InChIKeyGIQGPAUFOCGIGG-NRKSEBELSA-N
XLogP12.17
TPSA312.28 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.83
LogP ≤ 512.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

[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
prop-2-enyl N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174088707
[5-[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
CID 135184664
[5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
CID 135184665
[(2R)-1-[4-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(phenylmethoxycarbonylamino)phenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 175911670
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[5-[5-carbamoyloxy-4-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175180636
[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
prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 118183229
tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 157411418
prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
CID 165099076
tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 159333850
[2-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamic acid
CID 122639531

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate (CID 140749100) is prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate is C=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(C(=O)OCC=C)CCC4)cc3)c(C(=O)N3CC(=C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is GIQGPAUFOCGIGG-NRKSEBELSA-N. The full InChI is InChI=1S/C72H104N8O17Si2/c1-17-32-93-66(85)72(29-23-30-72)65(84)76-55(24-22-31-74-67(73)86)62(81)75-50-27-25-49(26-28-50)44-95-69(88)78-57-41-61(59(90-12)39-54(57)64(83)80-43-48(4)37-52(80)46-97-99(15,16)71(8,9)10)92-35-21-19-20-34-91-60-40-56(77-68(87)94-33-18-2)53(38-58(60)89-11)63(82)79-42-47(3)36-51(79)45-96-98(13,14)70(5,6)7/h17-18,25-28,38-41,51-52,55H,1-4,19-24,29-37,42-46H2,5-16H3,(H,75,81)(H,76,84)(H,77,87)(H,78,88)(H3,73,74,86)/t51-,52-,55-/m0/s1.
What are the key properties of prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 1409.83 g/mol, XLogP of 12.17, 35 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 140749100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).