(3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide

C30H35BrClN3O5S — CID 148927523

IUPAC(3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide
SMILESCCC[C@H](NC[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C30H35BrClN3O5S/c1-2-5-25(27(36)28(37)34-21-12-13-21)33-17-22-16-23(41(39,40)26-7-4-3-6-24(26)32)18-35(22)29(38)30(14-15-30)19-8-10-20(31)11-9-19/h3-4,6-11,21-23,25,33H,2,5,12-18H2,1H3,(H,34,37)/t22-,23+,25-/m0/s1
InChIKeyPLGXWGQWALVAQK-ARNLJNQMSA-N
MW665.05 g/mol
LogP4.18
Rot. Bonds12

About (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide

(3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide (PubChem CID 148927523) has the molecular formula C30H35BrClN3O5S and a molecular weight of 665.05 g/mol. Its IUPAC name is (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide.

Molecular Properties

Compound Name(3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide
PubChem CID148927523
Molecular FormulaC30H35BrClN3O5S
Molecular Weight665.05 g/mol
Exact Mass663.12
IUPAC Name(3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide
SMILESCCC[C@H](NC[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C30H35BrClN3O5S/c1-2-5-25(27(36)28(37)34-21-12-13-21)33-17-22-16-23(41(39,40)26-7-4-3-6-24(26)32)18-35(22)29(38)30(14-15-30)19-8-10-20(31)11-9-19/h3-4,6-11,21-23,25,33H,2,5,12-18H2,1H3,(H,34,37)/t22-,23+,25-/m0/s1
InChIKeyPLGXWGQWALVAQK-ARNLJNQMSA-N
XLogP4.18
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.05
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide?
The IUPAC name of (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide (CID 148927523) is (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide.
What is the SMILES notation for (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide?
The canonical SMILES for (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide is CCC[C@H](NC[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2)CC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide?
The InChIKey is PLGXWGQWALVAQK-ARNLJNQMSA-N. The full InChI is InChI=1S/C30H35BrClN3O5S/c1-2-5-25(27(36)28(37)34-21-12-13-21)33-17-22-16-23(41(39,40)26-7-4-3-6-24(26)32)18-35(22)29(38)30(14-15-30)19-8-10-20(31)11-9-19/h3-4,6-11,21-23,25,33H,2,5,12-18H2,1H3,(H,34,37)/t22-,23+,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide?
(3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide has a molecular weight of 665.05 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide is sourced from PubChem (CID 148927523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).