methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate

C35H48N2O7 — CID 59266474

IUPACmethyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)CCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3cc(OC)c(C=C)cc3c2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C35H48N2O7/c1-11-15-34(6,7)16-17-44-32(40)36-29(33(3,4)5)30(38)37-22-35(43-10,21-27(37)31(39)42-9)26-14-13-24-20-28(41-8)23(12-2)18-25(24)19-26/h11-14,18-20,27,29H,1-2,15-17,21-22H2,3-10H3,(H,36,40)/t27-,29+,35-/m0/s1
InChIKeyBFVYRHZOXKNIDJ-AETKFNHJSA-N
MW608.78 g/mol
LogP6.24
Rot. Bonds12

About methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate (PubChem CID 59266474) has the molecular formula C35H48N2O7 and a molecular weight of 608.78 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate
PubChem CID59266474
Molecular FormulaC35H48N2O7
Molecular Weight608.78 g/mol
Exact Mass608.35
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)CCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3cc(OC)c(C=C)cc3c2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C35H48N2O7/c1-11-15-34(6,7)16-17-44-32(40)36-29(33(3,4)5)30(38)37-22-35(43-10,21-27(37)31(39)42-9)26-14-13-24-20-28(41-8)23(12-2)18-25(24)19-26/h11-14,18-20,27,29H,1-2,15-17,21-22H2,3-10H3,(H,36,40)/t27-,29+,35-/m0/s1
InChIKeyBFVYRHZOXKNIDJ-AETKFNHJSA-N
XLogP6.24
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide
CID 89077974
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoyl]-4-methoxy-4-(7-methoxy-8-prop-2-enylnaphthalen-2-yl)pyrrolidine-2-carboxylate
CID 59266343
methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate
CID 67241411
4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67259674
but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89079024
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid
CID 59271661
(2R,4S,7S)-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-7-(oxan-4-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-2,18-dimethoxy-13,13-dimethyl-7-(oxan-4-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid;(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl (2R,4S,7S)-2,18-dimethoxy-13,13-dimethyl-7-(oxan-4-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate;methyl (2R,4S,7S)-2,18-dimethoxy-13,13-dimethyl-7-(oxan-4-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylate;methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide
CID 159197321
hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89078979
methyl (2S,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-hydroxypyrrolidine-2-carboxylate
CID 59266450
(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 66752621
(2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 162542914
methyl (2S,4R)-4-methoxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 59386564

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate (CID 59266474) is methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate is C=CCC(C)(C)CCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3cc(OC)c(C=C)cc3c2)C[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is BFVYRHZOXKNIDJ-AETKFNHJSA-N. The full InChI is InChI=1S/C35H48N2O7/c1-11-15-34(6,7)16-17-44-32(40)36-29(33(3,4)5)30(38)37-22-35(43-10,21-27(37)31(39)42-9)26-14-13-24-20-28(41-8)23(12-2)18-25(24)19-26/h11-14,18-20,27,29H,1-2,15-17,21-22H2,3-10H3,(H,36,40)/t27-,29+,35-/m0/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 608.78 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-(3,3-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59266474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).