(2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one

C51H59N11O10S4 — CID 158393852

IUPAC(2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@H]4C[C@@H](CS(=O)(=O)N5CCOC5=O)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@H]4C[C@@H](NS(=O)(=O)N5CCC[C@@H]5C)C[C@H]4C)n23)cc1
InChIInChI=1S/C26H32N6O4S2.C25H27N5O6S2/c1-17-6-8-22(9-7-17)37(33,34)31-12-10-24-26(31)28-16-21-15-27-25(32(21)24)23-14-20(13-18(23)2)29-38(35,36)30-11-4-5-19(30)3;1-16-3-5-20(6-4-16)38(34,35)28-8-7-22-24(28)27-14-19-13-26-23(30(19)22)21-12-18(11-17(21)2)15-37(32,33)29-9-10-36-25(29)31/h6-10,12,15-16,18-20,23,29H,4-5,11,13-14H2,1-3H3;3-8,13-14,17-18,21H,9-12,15H2,1-2H3/t18-,19+,20+,23+;17-,18+,21+/m11/s1
InChIKeyGXHKMSONHPGDSO-CABYHGGOSA-N
MW1114.37 g/mol
LogP6.57
Rot. Bonds12

About (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one

(2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one (PubChem CID 158393852) has the molecular formula C51H59N11O10S4 and a molecular weight of 1114.37 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one
PubChem CID158393852
Molecular FormulaC51H59N11O10S4
Molecular Weight1114.37 g/mol
Exact Mass1113.33
IUPAC Name(2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@H]4C[C@@H](CS(=O)(=O)N5CCOC5=O)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@H]4C[C@@H](NS(=O)(=O)N5CCC[C@@H]5C)C[C@H]4C)n23)cc1
InChIInChI=1S/C26H32N6O4S2.C25H27N5O6S2/c1-17-6-8-22(9-7-17)37(33,34)31-12-10-24-26(31)28-16-21-15-27-25(32(21)24)23-14-20(13-18(23)2)29-38(35,36)30-11-4-5-19(30)3;1-16-3-5-20(6-4-16)38(34,35)28-8-7-22-24(28)27-14-19-13-26-23(30(19)22)21-12-18(11-17(21)2)15-37(32,33)29-9-10-36-25(29)31/h6-10,12,15-16,18-20,23,29H,4-5,11,13-14H2,1-3H3;3-8,13-14,17-18,21H,9-12,15H2,1-2H3/t18-,19+,20+,23+;17-,18+,21+/m11/s1
InChIKeyGXHKMSONHPGDSO-CABYHGGOSA-N
XLogP6.57
TPSA251.61 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.37
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one (CID 158393852) is (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@H]4C[C@@H](CS(=O)(=O)N5CCOC5=O)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@H]4C[C@@H](NS(=O)(=O)N5CCC[C@@H]5C)C[C@H]4C)n23)cc1.
What is the InChIKey of (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one?
The InChIKey is GXHKMSONHPGDSO-CABYHGGOSA-N. The full InChI is InChI=1S/C26H32N6O4S2.C25H27N5O6S2/c1-17-6-8-22(9-7-17)37(33,34)31-12-10-24-26(31)28-16-21-15-27-25(32(21)24)23-14-20(13-18(23)2)29-38(35,36)30-11-4-5-19(30)3;1-16-3-5-20(6-4-16)38(34,35)28-8-7-22-24(28)27-14-19-13-26-23(30(19)22)21-12-18(11-17(21)2)15-37(32,33)29-9-10-36-25(29)31/h6-10,12,15-16,18-20,23,29H,4-5,11,13-14H2,1-3H3;3-8,13-14,17-18,21H,9-12,15H2,1-2H3/t18-,19+,20+,23+;17-,18+,21+/m11/s1.
What are the key properties of (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one?
(2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one has a molecular weight of 1114.37 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrolidine-1-sulfonamide;3-[[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methylsulfonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158393852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).