tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate

C30H47N5O6S — CID 135013488

IUPACtert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H47N5O6S/c1-22-10-12-23(13-11-22)42(39,40)35-14-8-9-24(35)26(36)31-15-17-32(18-16-31)27(37)25-21-33(29(2,3)4)19-20-34(25)28(38)41-30(5,6)7/h10-13,24-25H,8-9,14-21H2,1-7H3/t24-,25-/m1/s1
InChIKeyVKPGQBXMMKSFHM-JWQCQUIFSA-N
MW605.80 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate

tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 135013488) has the molecular formula C30H47N5O6S and a molecular weight of 605.80 g/mol. Its IUPAC name is tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
PubChem CID135013488
Molecular FormulaC30H47N5O6S
Molecular Weight605.80 g/mol
Exact Mass605.32
IUPAC Nametert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H47N5O6S/c1-22-10-12-23(13-11-22)42(39,40)35-14-8-9-24(35)26(36)31-15-17-32(18-16-31)27(37)25-21-33(29(2,3)4)19-20-34(25)28(38)41-30(5,6)7/h10-13,24-25H,8-9,14-21H2,1-7H3/t24-,25-/m1/s1
InChIKeyVKPGQBXMMKSFHM-JWQCQUIFSA-N
XLogP2.54
TPSA110.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.80
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
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tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 36913333
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 90990666
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
CID 38028783
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
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[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24618166
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
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tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate (CID 135013488) is tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is VKPGQBXMMKSFHM-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H47N5O6S/c1-22-10-12-23(13-11-22)42(39,40)35-14-8-9-24(35)26(36)31-15-17-32(18-16-31)27(37)25-21-33(29(2,3)4)19-20-34(25)28(38)41-30(5,6)7/h10-13,24-25H,8-9,14-21H2,1-7H3/t24-,25-/m1/s1.
What are the key properties of tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 605.80 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 135013488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).