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

C33H44N2O7 — CID 59266343

IUPACmethyl (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
SMILESC=CCCCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3ccc(OC)c(CC=C)c3c2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C33H44N2O7/c1-9-11-12-18-42-31(38)34-28(32(3,4)5)29(36)35-21-33(41-8,20-26(35)30(37)40-7)23-16-14-22-15-17-27(39-6)24(13-10-2)25(22)19-23/h9-10,14-17,19,26,28H,1-2,11-13,18,20-21H2,3-8H3,(H,34,38)/t26-,28+,33-/m0/s1
InChIKeyWSMYKSORWHZTJN-WSIWKNRFSA-N
MW580.72 g/mol
LogP5.30
Rot. Bonds12

About 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

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 (PubChem CID 59266343) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59266343
Molecular FormulaC33H44N2O7
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Namemethyl (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
SMILESC=CCCCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3ccc(OC)c(CC=C)c3c2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C33H44N2O7/c1-9-11-12-18-42-31(38)34-28(32(3,4)5)29(36)35-21-33(41-8,20-26(35)30(37)40-7)23-16-14-22-15-17-27(39-6)24(13-10-2)25(22)19-23/h9-10,14-17,19,26,28H,1-2,11-13,18,20-21H2,3-8H3,(H,34,38)/t26-,28+,33-/m0/s1
InChIKeyWSMYKSORWHZTJN-WSIWKNRFSA-N
XLogP5.30
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate
CID 67241411
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
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
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
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
methyl (2S,4R)-4-methoxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 59386564
4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67259674
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid
CID 59271661
(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
pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate
CID 90718050
(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59271655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3ccc(OC)c(CC=C)c3c2)C[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WSMYKSORWHZTJN-WSIWKNRFSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-9-11-12-18-42-31(38)34-28(32(3,4)5)29(36)35-21-33(41-8,20-26(35)30(37)40-7)23-16-14-22-15-17-27(39-6)24(13-10-2)25(22)19-23/h9-10,14-17,19,26,28H,1-2,11-13,18,20-21H2,3-8H3,(H,34,38)/t26-,28+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.72 g/mol, XLogP of 5.30, 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)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoyl]-4-methoxy-4-(7-methoxy-8-prop-2-enylnaphthalen-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59266343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).