[(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

C49H58N4O14 — CID 175911670

IUPAC[(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
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccccc3)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/C49H58N4O14/c1-8-17-64-48(58)50-40-24-44(42(60-6)22-38(40)46(56)52-26-31(2)20-36(52)29-65-33(4)54)62-18-13-10-14-19-63-45-25-41(51-49(59)67-28-35-15-11-9-12-16-35)39(23-43(45)61-7)47(57)53-27-32(3)21-37(53)30-66-34(5)55/h8-9,11-12,15-16,22-25,36-37H,1-3,10,13-14,17-21,26-30H2,4-7H3,(H,50,58)(H,51,59)/t36-,37-/m1/s1
InChIKeyHWGDQRQPDTZYBP-FZNHDDJXSA-N
MW927.02 g/mol
LogP7.48
Rot. Bonds22

About [(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

[(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 (PubChem CID 175911670) has the molecular formula C49H58N4O14 and a molecular weight of 927.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175911670
Molecular FormulaC49H58N4O14
Molecular Weight927.02 g/mol
Exact Mass926.39
IUPAC Name[(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
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccccc3)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/C49H58N4O14/c1-8-17-64-48(58)50-40-24-44(42(60-6)22-38(40)46(56)52-26-31(2)20-36(52)29-65-33(4)54)62-18-13-10-14-19-63-45-25-41(51-49(59)67-28-35-15-11-9-12-16-35)39(23-43(45)61-7)47(57)53-27-32(3)21-37(53)30-66-34(5)55/h8-9,11-12,15-16,22-25,36-37H,1-3,10,13-14,17-21,26-30H2,4-7H3,(H,50,58)(H,51,59)/t36-,37-/m1/s1
InChIKeyHWGDQRQPDTZYBP-FZNHDDJXSA-N
XLogP7.48
TPSA206.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.02
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 [(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 with MolForge

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Related Compounds

[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
[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
[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
[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 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
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077
[(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
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
prop-2-enyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-hydroxyethyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 22046680

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccccc3)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 [(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?
The InChIKey is HWGDQRQPDTZYBP-FZNHDDJXSA-N. The full InChI is InChI=1S/C49H58N4O14/c1-8-17-64-48(58)50-40-24-44(42(60-6)22-38(40)46(56)52-26-31(2)20-36(52)29-65-33(4)54)62-18-13-10-14-19-63-45-25-41(51-49(59)67-28-35-15-11-9-12-16-35)39(23-43(45)61-7)47(57)53-27-32(3)21-37(53)30-66-34(5)55/h8-9,11-12,15-16,22-25,36-37H,1-3,10,13-14,17-21,26-30H2,4-7H3,(H,50,58)(H,51,59)/t36-,37-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 927.02 g/mol, XLogP of 7.48, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175911670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).