(2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H40FN3O5 — CID 118336145

About (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118336145) has the molecular formula C38H40FN3O5 and a molecular weight of 637.75 g/mol. Its IUPAC name is (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118336145
• Molecular Formula: C38H40FN3O5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.30
• IUPAC Name: (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc2cc1OCCCCCCOc1cc(F)ccc1-c1cccc(c1)-c1cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c-2n3n1
• InChI: InChI=1S/C38H40FN3O5/c1-23-13-14-27-20-31(23)45-17-8-6-7-9-18-46-32-21-28(39)15-16-29(32)25-11-10-12-26(19-25)30-22-33-40-24(2)34(35(27)42(33)41-30)36(37(43)44)47-38(3,4)5/h10-16,19-22,36H,6-9,17-18H2,1-5H3,(H,43,44)/t36-/m0/s1
• InChIKey: GCEVIRIEYMHJDQ-BHVANESWSA-N
• XLogP: 8.76
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118336145) is (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc2cc1OCCCCCCOc1cc(F)ccc1-c1cccc(c1)-c1cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c-2n3n1.

What is the InChIKey of (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GCEVIRIEYMHJDQ-BHVANESWSA-N. The full InChI is InChI=1S/C38H40FN3O5/c1-23-13-14-27-20-31(23)45-17-8-6-7-9-18-46-32-21-28(39)15-16-29(32)25-11-10-12-26(19-25)30-22-33-40-24(2)34(35(27)42(33)41-30)36(37(43)44)47-38(3,4)5/h10-16,19-22,36H,6-9,17-18H2,1-5H3,(H,43,44)/t36-/m0/s1.

What are the key properties of (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 637.75 g/mol, XLogP of 8.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118336145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).