tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate

C26H37N3O7S — CID 71577130

IUPACtert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)OC(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H37N3O7S/c1-7-19(22(30)24(32)27-17-9-10-17)28-23(31)20-13-18(14-29(20)25(33)36-26(4,5)6)37(34,35)21-11-8-15(2)12-16(21)3/h8,11-12,17-20H,7,9-10,13-14H2,1-6H3,(H,27,32)(H,28,31)/t18-,19+,20+/m1/s1
InChIKeyQRSOHXRHLMGTSV-AABGKKOBSA-N
MW535.66 g/mol
LogP2.20
Rot. Bonds8

About tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 71577130) has the molecular formula C26H37N3O7S and a molecular weight of 535.66 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID71577130
Molecular FormulaC26H37N3O7S
Molecular Weight535.66 g/mol
Exact Mass535.24
IUPAC Nametert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)OC(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H37N3O7S/c1-7-19(22(30)24(32)27-17-9-10-17)28-23(31)20-13-18(14-29(20)25(33)36-26(4,5)6)37(34,35)21-11-8-15(2)12-16(21)3/h8,11-12,17-20H,7,9-10,13-14H2,1-6H3,(H,27,32)(H,28,31)/t18-,19+,20+/m1/s1
InChIKeyQRSOHXRHLMGTSV-AABGKKOBSA-N
XLogP2.20
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate (CID 71577130) is tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate is CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)OC(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is QRSOHXRHLMGTSV-AABGKKOBSA-N. The full InChI is InChI=1S/C26H37N3O7S/c1-7-19(22(30)24(32)27-17-9-10-17)28-23(31)20-13-18(14-29(20)25(33)36-26(4,5)6)37(34,35)21-11-8-15(2)12-16(21)3/h8,11-12,17-20H,7,9-10,13-14H2,1-6H3,(H,27,32)(H,28,31)/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 535.66 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71577130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).