1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid

C38H44FN5O5S — CID 177318803

About 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 177318803) has the molecular formula C38H44FN5O5S and a molecular weight of 701.87 g/mol. Its IUPAC name is 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 177318803
• Molecular Formula: C38H44FN5O5S
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.30
• IUPAC Name: 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
• SMILES: C/N=C1\N=C(/N)[C@@](C)(c2cccc(CC3(C(=O)O)CC3)c2)CCCC(C)(C)CS(=O)(=O)CCc2c(c(F)cc3[nH]ccc23)Oc2ccnc1c2
• InChI: InChI=1S/C38H44FN5O5S/c1-36(2)12-6-13-37(3,25-8-5-7-24(19-25)22-38(14-15-38)35(45)46)34(40)44-33(41-4)31-20-26(9-16-43-31)49-32-28(11-18-50(47,48)23-36)27-10-17-42-30(27)21-29(32)39/h5,7-10,16-17,19-21,42H,6,11-15,18,22-23H2,1-4H3,(H,45,46)(H2,40,41,44)/t37-/m1/s1
• InChIKey: FRZOBATVEUUGQE-DIPNUNPCSA-N
• XLogP: 6.76
• TPSA: 160.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 177318803) is 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid is C/N=C1\N=C(/N)[C@@](C)(c2cccc(CC3(C(=O)O)CC3)c2)CCCC(C)(C)CS(=O)(=O)CCc2c(c(F)cc3[nH]ccc23)Oc2ccnc1c2.

What is the InChIKey of 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is FRZOBATVEUUGQE-DIPNUNPCSA-N. The full InChI is InChI=1S/C38H44FN5O5S/c1-36(2)12-6-13-37(3,25-8-5-7-24(19-25)22-38(14-15-38)35(45)46)34(40)44-33(41-4)31-20-26(9-16-43-31)49-32-28(11-18-50(47,48)23-36)27-10-17-42-30(27)21-29(32)39/h5,7-10,16-17,19-21,42H,6,11-15,18,22-23H2,1-4H3,(H,45,46)(H2,40,41,44)/t37-/m1/s1.

What are the key properties of 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 701.87 g/mol, XLogP of 6.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 177318803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).