[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

C42H52N4O14 — CID 122639531

IUPAC[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
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)O)c(C(=O)N3CC(=C)C[C@@H]3COC(C)=O)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@@H]1COC(C)=O
InChIInChI=1S/C42H52N4O14/c1-8-12-58-42(53)44-34-20-38(36(55-7)18-32(34)40(50)46-22-26(3)16-30(46)24-60-28(5)48)57-14-11-9-10-13-56-37-19-33(43-41(51)52)31(17-35(37)54-6)39(49)45-21-25(2)15-29(45)23-59-27(4)47/h8,17-20,29-30,43H,1-3,9-16,21-24H2,4-7H3,(H,44,53)(H,51,52)/t29-,30-/m1/s1
InChIKeyRQZMNVXEXPLROP-LOYHVIPDSA-N
MW836.89 g/mol
LogP5.82
Rot. Bonds20

About [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

[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 (PubChem CID 122639531) has the molecular formula C42H52N4O14 and a molecular weight of 836.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122639531
Molecular FormulaC42H52N4O14
Molecular Weight836.89 g/mol
Exact Mass836.35
IUPAC Name[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
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)O)c(C(=O)N3CC(=C)C[C@@H]3COC(C)=O)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@@H]1COC(C)=O
InChIInChI=1S/C42H52N4O14/c1-8-12-58-42(53)44-34-20-38(36(55-7)18-32(34)40(50)46-22-26(3)16-30(46)24-60-28(5)48)57-14-11-9-10-13-56-37-19-33(43-41(51)52)31(17-35(37)54-6)39(49)45-21-25(2)15-29(45)23-59-27(4)47/h8,17-20,29-30,43H,1-3,9-16,21-24H2,4-7H3,(H,44,53)(H,51,52)/t29-,30-/m1/s1
InChIKeyRQZMNVXEXPLROP-LOYHVIPDSA-N
XLogP5.82
TPSA217.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.89
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

[(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
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
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 77429753
3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid
CID 146459148
[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 58473179
[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-[[(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-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
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
CID 140735973
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)O)c(C(=O)N3CC(=C)C[C@@H]3COC(C)=O)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@@H]1COC(C)=O.
What is the InChIKey of [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?
The InChIKey is RQZMNVXEXPLROP-LOYHVIPDSA-N. The full InChI is InChI=1S/C42H52N4O14/c1-8-12-58-42(53)44-34-20-38(36(55-7)18-32(34)40(50)46-22-26(3)16-30(46)24-60-28(5)48)57-14-11-9-10-13-56-37-19-33(43-41(51)52)31(17-35(37)54-6)39(49)45-21-25(2)15-29(45)23-59-27(4)47/h8,17-20,29-30,43H,1-3,9-16,21-24H2,4-7H3,(H,44,53)(H,51,52)/t29-,30-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 836.89 g/mol, XLogP of 5.82, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122639531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).