3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid

C37H40F2N6O4 — CID 171078979

About 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid

3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid (PubChem CID 171078979) has the molecular formula C37H40F2N6O4 and a molecular weight of 670.76 g/mol. Its IUPAC name is 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 171078979
• Molecular Formula: C37H40F2N6O4
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.31
• IUPAC Name: 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cccc(C2CCOCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ccn2n3)c1)C(=O)O
• InChI: InChI=1S/C37H40F2N6O4/c1-22(36(46)47)15-23-5-4-6-24(16-23)33-11-14-48-21-37(2,3)34(40)20-44(41)19-28-26-9-12-42-32(26)18-30(39)35(28)49-25-7-8-29(38)27(17-25)31-10-13-45(33)43-31/h4-10,12-13,16-18,20,22,33,42H,11,14-15,19,21,40-41H2,1-3H3,(H,46,47)/b34-20-
• InChIKey: RGLYBYWPIMFWKY-GXBUFBABSA-N
• XLogP: 6.88
• TPSA: 144.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid (CID 171078979) is 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid is CC(Cc1cccc(C2CCOCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ccn2n3)c1)C(=O)O.

What is the InChIKey of 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is RGLYBYWPIMFWKY-GXBUFBABSA-N. The full InChI is InChI=1S/C37H40F2N6O4/c1-22(36(46)47)15-23-5-4-6-24(16-23)33-11-14-48-21-37(2,3)34(40)20-44(41)19-28-26-9-12-42-32(26)18-30(39)35(28)49-25-7-8-29(38)27(17-25)31-10-13-45(33)43-31/h4-10,12-13,16-18,20,22,33,42H,11,14-15,19,21,40-41H2,1-3H3,(H,46,47)/b34-20-.

What are the key properties of 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid?

3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 670.76 g/mol, XLogP of 6.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171078979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).