2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate

C64H71N9O8S2 — CID 123919447

About 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate

2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate (PubChem CID 123919447) has the molecular formula C64H71N9O8S2 and a molecular weight of 1158.46 g/mol. Its IUPAC name is 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate.

Molecular Properties

• Compound Name: 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate
• PubChem CID: 123919447
• Molecular Formula: C64H71N9O8S2
• Molecular Weight: 1158.46 g/mol
• Exact Mass: 1157.49
• IUPAC Name: 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](CC(=O)OC(C)(C)C)C4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N)C4)n23)cc1
• InChI: InChI=1S/C35H40N4O5S.C29H31N5O3S/c1-22-7-15-27(16-8-22)45(42,43)38-18-17-28-33(38)36-21-29-31(24-11-13-26(14-12-24)35(5,6)41)37-32(39(28)29)25-10-9-23(19-25)20-30(40)44-34(2,3)4;1-18-4-12-23(13-5-18)38(36,37)33-15-14-24-28(33)31-17-25-26(19-6-9-21(10-7-19)29(2,3)35)32-27(34(24)25)20-8-11-22(30)16-20/h7-8,11-18,21,23,25,41H,9-10,19-20H2,1-6H3;4-7,9-10,12-15,17,20,22,35H,8,11,16,30H2,1-3H3/t23-,25+;20-,22+/m01/s1
• InChIKey: HJKYTEFVKTZMDW-HZIATWKNSA-N
• XLogP: 11.46
• TPSA: 231.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.46
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate?

The IUPAC name of 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate (CID 123919447) is 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate.

What is the SMILES notation for 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate?

The canonical SMILES for 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](CC(=O)OC(C)(C)C)C4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N)C4)n23)cc1.

What is the InChIKey of 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate?

The InChIKey is HJKYTEFVKTZMDW-HZIATWKNSA-N. The full InChI is InChI=1S/C35H40N4O5S.C29H31N5O3S/c1-22-7-15-27(16-8-22)45(42,43)38-18-17-28-33(38)36-21-29-31(24-11-13-26(14-12-24)35(5,6)41)37-32(39(28)29)25-10-9-23(19-25)20-30(40)44-34(2,3)4;1-18-4-12-23(13-5-18)38(36,37)33-15-14-24-28(33)31-17-25-26(19-6-9-21(10-7-19)29(2,3)35)32-27(34(24)25)20-8-11-22(30)16-20/h7-8,11-18,21,23,25,41H,9-10,19-20H2,1-6H3;4-7,9-10,12-15,17,20,22,35H,8,11,16,30H2,1-3H3/t23-,25+;20-,22+/m01/s1.

What are the key properties of 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate?

2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate has a molecular weight of 1158.46 g/mol, XLogP of 11.46, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-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]acetate is sourced from PubChem (CID 123919447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).