[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid

C26H40N4O9S — CID 90117926

IUPAC[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid
SMILESC=CCCCO[C@@H](CC)[C@H](NC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
InChIInChI=1S/C26H40N4O9S/c1-5-8-9-12-39-19(7-3)20(27-24(35)36)22(33)30-15-17(31)13-18(30)21(32)28-26(14-16(26)6-2)23(34)29-40(37,38)25(4)10-11-25/h5-6,16-20,27,31H,1-2,7-15H2,3-4H3,(H,28,32)(H,29,34)(H,35,36)/t16-,17-,18+,19+,20+,26-/m1/s1
InChIKeyVGWKBNQXQDGLAA-AFUISUPUSA-N
MW584.69 g/mol
LogP0.41
Rot. Bonds15

About [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid

[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid (PubChem CID 90117926) has the molecular formula C26H40N4O9S and a molecular weight of 584.69 g/mol. Its IUPAC name is [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid
PubChem CID90117926
Molecular FormulaC26H40N4O9S
Molecular Weight584.69 g/mol
Exact Mass584.25
IUPAC Name[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid
SMILESC=CCCCO[C@@H](CC)[C@H](NC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
InChIInChI=1S/C26H40N4O9S/c1-5-8-9-12-39-19(7-3)20(27-24(35)36)22(33)30-15-17(31)13-18(30)21(32)28-26(14-16(26)6-2)23(34)29-40(37,38)25(4)10-11-25/h5-6,16-20,27,31H,1-2,7-15H2,3-4H3,(H,28,32)(H,29,34)(H,35,36)/t16-,17-,18+,19+,20+,26-/m1/s1
InChIKeyVGWKBNQXQDGLAA-AFUISUPUSA-N
XLogP0.41
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid with MolForge

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Related Compounds

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide
CID 90121290
butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
CID 131743952
[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443261
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443156
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 58593769
1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23571456
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59386563
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
2-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-prop-2-enoxypentanenitrilium
CID 163784212

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid (CID 90117926) is [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid is C=CCCCO[C@@H](CC)[C@H](NC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.
What is the InChIKey of [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid?
The InChIKey is VGWKBNQXQDGLAA-AFUISUPUSA-N. The full InChI is InChI=1S/C26H40N4O9S/c1-5-8-9-12-39-19(7-3)20(27-24(35)36)22(33)30-15-17(31)13-18(30)21(32)28-26(14-16(26)6-2)23(34)29-40(37,38)25(4)10-11-25/h5-6,16-20,27,31H,1-2,7-15H2,3-4H3,(H,28,32)(H,29,34)(H,35,36)/t16-,17-,18+,19+,20+,26-/m1/s1.
What are the key properties of [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid?
[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid has a molecular weight of 584.69 g/mol, XLogP of 0.41, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid is sourced from PubChem (CID 90117926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).