tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C108H122F12N14O8 — CID 157231444

About tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 157231444) has the molecular formula C108H122F12N14O8 and a molecular weight of 1972.23 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 157231444
• Molecular Formula: C108H122F12N14O8
• Molecular Weight: 1972.23 g/mol
• Exact Mass: 1970.94
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccc(F)cc21.Fc1ccc2c(C[C@@H]3CCCN3)c3n(c2c1)CCn1c-3c(C[C@@H]2CCCN2)c2ccc(F)cc21.O=C(N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)C(F)(F)F)c2ccc(F)cc21)C(F)(F)F
• InChI: InChI=1S/C48H64F2N6O6.C32H28F8N4O2.C28H30F2N4/c1-27(2)39(51-45(59)61-47(5,6)7)43(57)53-19-11-13-31(53)25-35-33-17-15-29(49)23-37(33)55-21-22-56-38-24-30(50)16-18-34(38)36(42(56)41(35)55)26-32-14-12-20-54(32)44(58)40(28(3)4)52-46(60)62-48(8,9)10;33-17-5-7-21-23(15-19-3-1-9-41(19)29(45)31(35,36)37)27-28-24(16-20-4-2-10-42(20)30(46)32(38,39)40)22-8-6-18(34)14-26(22)44(28)12-11-43(27)25(21)13-17;29-17-5-7-21-23(15-19-3-1-9-31-19)27-28-24(16-20-4-2-10-32-20)22-8-6-18(30)14-26(22)34(28)12-11-33(27)25(21)13-17/h15-18,23-24,27-28,31-32,39-40H,11-14,19-22,25-26H2,1-10H3,(H,51,59)(H,52,60);5-8,13-14,19-20H,1-4,9-12,15-16H2;5-8,13-14,19-20,31-32H,1-4,9-12,15-16H2/t31-,32-,39-,40-;2*19-,20-/m000/s1
• InChIKey: AUDNLIPDINDNJO-VEGHDVRASA-N
• XLogP: 20.61
• TPSA: 211.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.23
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 157231444) is tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccc(F)cc21.Fc1ccc2c(C[C@@H]3CCCN3)c3n(c2c1)CCn1c-3c(C[C@@H]2CCCN2)c2ccc(F)cc21.O=C(N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)C(F)(F)F)c2ccc(F)cc21)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is AUDNLIPDINDNJO-VEGHDVRASA-N. The full InChI is InChI=1S/C48H64F2N6O6.C32H28F8N4O2.C28H30F2N4/c1-27(2)39(51-45(59)61-47(5,6)7)43(57)53-19-11-13-31(53)25-35-33-17-15-29(49)23-37(33)55-21-22-56-38-24-30(50)16-18-34(38)36(42(56)41(35)55)26-32-14-12-20-54(32)44(58)40(28(3)4)52-46(60)62-48(8,9)10;33-17-5-7-21-23(15-19-3-1-9-41(19)29(45)31(35,36)37)27-28-24(16-20-4-2-10-42(20)30(46)32(38,39)40)22-8-6-18(34)14-26(22)44(28)12-11-43(27)25(21)13-17;29-17-5-7-21-23(15-19-3-1-9-31-19)27-28-24(16-20-4-2-10-32-20)22-8-6-18(30)14-26(22)34(28)12-11-33(27)25(21)13-17/h15-18,23-24,27-28,31-32,39-40H,11-14,19-22,25-26H2,1-10H3,(H,51,59)(H,52,60);5-8,13-14,19-20H,1-4,9-12,15-16H2;5-8,13-14,19-20,31-32H,1-4,9-12,15-16H2/t31-,32-,39-,40-;2*19-,20-/m000/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?

tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 1972.23 g/mol, XLogP of 20.61, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;7,16-difluoro-3,20-bis[[(2S)-pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene;1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 157231444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).