(2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)

C121H125N5O19S — CID 160954619

About (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)

(2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid) (PubChem CID 160954619) has the molecular formula C121H125N5O19S and a molecular weight of 1985.41 g/mol. Its IUPAC name is (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid).

Molecular Properties

• Compound Name: (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)
• PubChem CID: 160954619
• Molecular Formula: C121H125N5O19S
• Molecular Weight: 1985.41 g/mol
• Exact Mass: 1983.87
• IUPAC Name: (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)c([N+](=O)[O-])c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CCCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CCCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)CCCCS(C)(=O)=O)C(=O)O
• InChI: InChI=1S/C32H35NO6S.2C30H31NO4.C29H28N2O5/c1-20-19-22-9-5-6-10-23(22)28(24-11-12-25-27-21(14-17-38-25)13-16-33-29(24)27)26(20)30(31(34)35)39-32(2,3)15-7-8-18-40(4,36)37;2*1-5-14-30(3,4)35-28(29(32)33)24-18(2)17-20-8-6-7-9-21(20)26(24)22-10-11-23-25-19(13-16-34-23)12-15-31-27(22)25;1-16-23(28(17(2)32)36-29(3,4)5)25(19-8-6-7-9-20(19)27(16)31(33)34)21-10-11-22-24-18(13-15-35-22)12-14-30-26(21)24/h5-6,9-13,16,19,30H,7-8,14-15,17-18H2,1-4H3,(H,34,35);2*6-12,15,17,28H,5,13-14,16H2,1-4H3,(H,32,33);6-12,14,28H,13,15H2,1-5H3/t30-;3*28-/m0001/s1
• InChIKey: MNLXYBJXBVLYDS-JLVOWIPUSA-N
• XLogP: 27.12
• TPSA: 331.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.41
LogP ≤ 5	27.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)?

The IUPAC name of (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid) (CID 160954619) is (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid).

What is the SMILES notation for (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)?

The canonical SMILES for (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid) is CC(=O)[C@@H](OC(C)(C)C)c1c(C)c([N+](=O)[O-])c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CCCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CCCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)CCCCS(C)(=O)=O)C(=O)O.

What is the InChIKey of (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)?

The InChIKey is MNLXYBJXBVLYDS-JLVOWIPUSA-N. The full InChI is InChI=1S/C32H35NO6S.2C30H31NO4.C29H28N2O5/c1-20-19-22-9-5-6-10-23(22)28(24-11-12-25-27-21(14-17-38-25)13-16-33-29(24)27)26(20)30(31(34)35)39-32(2,3)15-7-8-18-40(4,36)37;2*1-5-14-30(3,4)35-28(29(32)33)24-18(2)17-20-8-6-7-9-21(20)26(24)22-10-11-23-25-19(13-16-34-23)12-15-31-27(22)25;1-16-23(28(17(2)32)36-29(3,4)5)25(19-8-6-7-9-20(19)27(16)31(33)34)21-10-11-22-24-18(13-15-35-22)12-14-30-26(21)24/h5-6,9-13,16,19,30H,7-8,14-15,17-18H2,1-4H3,(H,34,35);2*6-12,15,17,28H,5,13-14,16H2,1-4H3,(H,32,33);6-12,14,28H,13,15H2,1-5H3/t30-;3*28-/m0001/s1.

What are the key properties of (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid)?

(2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid) has a molecular weight of 1985.41 g/mol, XLogP of 27.12, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-methyl-6-methylsulfonylhexan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(1S)-1-[3-methyl-4-nitro-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylpentan-2-yloxy)acetic acid) is sourced from PubChem (CID 160954619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).