prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H39IN4O6 — CID 88907534

IUPACprop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(C3CC3)nc3c2C2CI2C(OC)=C3)C[C@H]1C(=O)NC)C(C)(C)C
InChIInChI=1S/C29H39IN4O6/c1-15(2)39-28(37)33-25(29(3,4)5)27(36)34-14-17(10-21(34)26(35)31-6)40-22-11-19(16-8-9-16)32-20-12-23(38-7)30-13-18(30)24(20)22/h11-12,16-18,21,25H,1,8-10,13-14H2,2-7H3,(H,31,35)(H,33,37)/t17-,18?,21+,25-/m1/s1
InChIKeyNTAORQYDSDVEGL-CYRLMNFDSA-N
MW666.56 g/mol
LogP4.25
Rot. Bonds8

About prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 88907534) has the molecular formula C29H39IN4O6 and a molecular weight of 666.56 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID88907534
Molecular FormulaC29H39IN4O6
Molecular Weight666.56 g/mol
Exact Mass666.19
IUPAC Nameprop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(C3CC3)nc3c2C2CI2C(OC)=C3)C[C@H]1C(=O)NC)C(C)(C)C
InChIInChI=1S/C29H39IN4O6/c1-15(2)39-28(37)33-25(29(3,4)5)27(36)34-14-17(10-21(34)26(35)31-6)40-22-11-19(16-8-9-16)32-20-12-23(38-7)30-13-18(30)24(20)22/h11-12,16-18,21,25H,1,8-10,13-14H2,2-7H3,(H,31,35)(H,33,37)/t17-,18?,21+,25-/m1/s1
InChIKeyNTAORQYDSDVEGL-CYRLMNFDSA-N
XLogP4.25
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 88969432
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89229092
ethyl 1-[[4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 20773631
methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 58593951
prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89229094
tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5277271
(2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
CID 69031112
cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 123311992
4-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7,8-dimethylquinoline-2-carboxylic acid
CID 58078427
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
CID 163418111
prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89229054

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 88907534) is prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(C3CC3)nc3c2C2CI2C(OC)=C3)C[C@H]1C(=O)NC)C(C)(C)C.
What is the InChIKey of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NTAORQYDSDVEGL-CYRLMNFDSA-N. The full InChI is InChI=1S/C29H39IN4O6/c1-15(2)39-28(37)33-25(29(3,4)5)27(36)34-14-17(10-21(34)26(35)31-6)40-22-11-19(16-8-9-16)32-20-12-23(38-7)30-13-18(30)24(20)22/h11-12,16-18,21,25H,1,8-10,13-14H2,2-7H3,(H,31,35)(H,33,37)/t17-,18?,21+,25-/m1/s1.
What are the key properties of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 666.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88907534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).