(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

C30H40N4O3S — CID 67618832

IUPAC(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H40N4O3S/c1-23(2)21-26(33-38(36,37)28-17-8-14-25-15-9-19-31-29(25)28)22-34-20-10-16-27(34)30(35)32-18-7-6-13-24-11-4-3-5-12-24/h3-5,8-9,11-12,14-15,17,19,23,26-27,33H,6-7,10,13,16,18,20-22H2,1-2H3,(H,32,35)/t26?,27-/m0/s1
InChIKeyPOLJIMPWMONKMA-GEVKEYJPSA-N
MW536.74 g/mol
LogP4.53
Rot. Bonds13

About (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 67618832) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
PubChem CID67618832
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H40N4O3S/c1-23(2)21-26(33-38(36,37)28-17-8-14-25-15-9-19-31-29(25)28)22-34-20-10-16-27(34)30(35)32-18-7-6-13-24-11-4-3-5-12-24/h3-5,8-9,11-12,14-15,17,19,23,26-27,33H,6-7,10,13,16,18,20-22H2,1-2H3,(H,32,35)/t26?,27-/m0/s1
InChIKeyPOLJIMPWMONKMA-GEVKEYJPSA-N
XLogP4.53
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67620449
(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67619237
(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67843973
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593
1-methylsulfonyl-N-(2-quinolin-8-ylethyl)pyrrolidine-2-carboxamide
CID 53498297
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
N-[(4-chlorophenyl)methyl]-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 123756072
1-propylsulfonyl-N-(3-quinolin-8-yloxypropyl)pyrrolidine-2-carboxamide
CID 56534694
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
(2S)-1-naphthalen-2-ylsulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8779741
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
N-[2-(2-methylpiperidin-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-4-carboxamide
CID 5309306

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (CID 67618832) is (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is CC(C)CC(CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is POLJIMPWMONKMA-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-23(2)21-26(33-38(36,37)28-17-8-14-25-15-9-19-31-29(25)28)22-34-20-10-16-27(34)30(35)32-18-7-6-13-24-11-4-3-5-12-24/h3-5,8-9,11-12,14-15,17,19,23,26-27,33H,6-7,10,13,16,18,20-22H2,1-2H3,(H,32,35)/t26?,27-/m0/s1.
What are the key properties of (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 536.74 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67618832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).