tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

C24H39N3O5 — CID 89084433

IUPACtert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESC=C(O)[C@H]1CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C24H39N3O5/c1-16(28)18-15-17(18)11-8-6-5-7-9-12-19(26-23(31)32-24(2,3)4)22(30)27-14-10-13-20(27)21(25)29/h8,11,17-20,28H,1,5-7,9-10,12-15H2,2-4H3,(H2,25,29)(H,26,31)/b11-8-/t17?,18-,19+,20+/m1/s1
InChIKeyIFIUSEUBOJBFDY-YCYBWTLOSA-N
MW449.59 g/mol
LogP3.57
Rot. Bonds11

About tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 89084433) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID89084433
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Nametert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESC=C(O)[C@H]1CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C24H39N3O5/c1-16(28)18-15-17(18)11-8-6-5-7-9-12-19(26-23(31)32-24(2,3)4)22(30)27-14-10-13-20(27)21(25)29/h8,11,17-20,28H,1,5-7,9-10,12-15H2,2-4H3,(H2,25,29)(H,26,31)/b11-8-/t17?,18-,19+,20+/m1/s1
InChIKeyIFIUSEUBOJBFDY-YCYBWTLOSA-N
XLogP3.57
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
ethyl (1S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 149076841
tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
CID 143402677
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl N-[(2S,8R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-8-methyl-9-[(1R,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxononan-2-yl]carbamate
CID 70902858
tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate
CID 123748829
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (CID 89084433) is tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is C=C(O)[C@H]1CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is IFIUSEUBOJBFDY-YCYBWTLOSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-16(28)18-15-17(18)11-8-6-5-7-9-12-19(26-23(31)32-24(2,3)4)22(30)27-14-10-13-20(27)21(25)29/h8,11,17-20,28H,1,5-7,9-10,12-15H2,2-4H3,(H2,25,29)(H,26,31)/b11-8-/t17?,18-,19+,20+/m1/s1.
What are the key properties of tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 89084433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).