benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide

C137H163ClF6N20O18 — CID 164970270

About benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide

benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide (PubChem CID 164970270) has the molecular formula C137H163ClF6N20O18 and a molecular weight of 2527.37 g/mol. Its IUPAC name is benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide.

Molecular Properties

• Compound Name: benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide
• PubChem CID: 164970270
• Molecular Formula: C137H163ClF6N20O18
• Molecular Weight: 2527.37 g/mol
• Exact Mass: 2525.20
• IUPAC Name: benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide
• SMILES: CC(C)=C(Cl)N(C)C.CC(C)C[C@@H]1NCCCCCCc2ccc3c(c2)[C@@]2(C[C@@H](C(N)=O)N(C2)C1=O)C(=O)N3.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)/C=C\CCCCN1C(=O)OCc1ccccc1.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)CCCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)CCCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.O=C(O)c1cc2c(F)cc(F)cc2[nH]1
• InChI: InChI=1S/2C33H37F2N5O4.C32H38N4O5.C24H34N4O3.C9H5F2NO2.C6H12ClN/c2*1-18(2)11-27-31(43)40-17-33(16-28(40)29(36)41)22-12-19(8-9-24(22)38-32(33)44)7-5-3-4-6-10-39(27)30(42)26-15-21-23(35)13-20(34)14-25(21)37-26;1-21(2)16-26-29(38)36-20-32(18-27(36)28(33)37)24-17-22(13-14-25(24)34-30(32)39)10-6-3-4-9-15-35(26)31(40)41-19-23-11-7-5-8-12-23;1-15(2)11-19-22(30)28-14-24(13-20(28)21(25)29)17-12-16(7-5-3-4-6-10-26-19)8-9-18(17)27-23(24)31;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4;1-5(2)6(7)8(3)4/h2*8-9,12-15,18,27-28,37H,3-7,10-11,16-17H2,1-2H3,(H2,36,41)(H,38,44);5-8,10-14,17,21,26-27H,3-4,9,15-16,18-20H2,1-2H3,(H2,33,37)(H,34,39);8-9,12,15,19-20,26H,3-7,10-11,13-14H2,1-2H3,(H2,25,29)(H,27,31);1-3,12H,(H,13,14);1-4H3/b;;10-6-;;;/t2*27-,28-,33-;26-,27-,32-;19-,20-,24-;;/m0000../s1
• InChIKey: DAHKUDLXBQXHJK-YSCPNCORSA-N
• XLogP: 19.27
• TPSA: 540.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2527.37
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide?

The IUPAC name of benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide (CID 164970270) is benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide.

What is the SMILES notation for benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide?

The canonical SMILES for benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide is CC(C)=C(Cl)N(C)C.CC(C)C[C@@H]1NCCCCCCc2ccc3c(c2)[C@@]2(C[C@@H](C(N)=O)N(C2)C1=O)C(=O)N3.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)/C=C\CCCCN1C(=O)OCc1ccccc1.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)CCCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)CCCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.O=C(O)c1cc2c(F)cc(F)cc2[nH]1.

What is the InChIKey of benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide?

The InChIKey is DAHKUDLXBQXHJK-YSCPNCORSA-N. The full InChI is InChI=1S/2C33H37F2N5O4.C32H38N4O5.C24H34N4O3.C9H5F2NO2.C6H12ClN/c2*1-18(2)11-27-31(43)40-17-33(16-28(40)29(36)41)22-12-19(8-9-24(22)38-32(33)44)7-5-3-4-6-10-39(27)30(42)26-15-21-23(35)13-20(34)14-25(21)37-26;1-21(2)16-26-29(38)36-20-32(18-27(36)28(33)37)24-17-22(13-14-25(24)34-30(32)39)10-6-3-4-9-15-35(26)31(40)41-19-23-11-7-5-8-12-23;1-15(2)11-19-22(30)28-14-24(13-20(28)21(25)29)17-12-16(7-5-3-4-6-10-26-19)8-9-18(17)27-23(24)31;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4;1-5(2)6(7)8(3)4/h2*8-9,12-15,18,27-28,37H,3-7,10-11,16-17H2,1-2H3,(H2,36,41)(H,38,44);5-8,10-14,17,21,26-27H,3-4,9,15-16,18-20H2,1-2H3,(H2,33,37)(H,34,39);8-9,12,15,19-20,26H,3-7,10-11,13-14H2,1-2H3,(H2,25,29)(H,27,31);1-3,12H,(H,13,14);1-4H3/b;;10-6-;;;/t2*27-,28-,33-;26-,27-,32-;19-,20-,24-;;/m0000../s1.

What are the key properties of benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide?

benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide has a molecular weight of 2527.37 g/mol, XLogP of 19.27, 18 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,3S,6S,12Z)-3-carbamoyl-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-12,14(21),15,17(20)-tetraene-7-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;bis((1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide);4,6-difluoro-1H-indole-2-carboxylic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,19-dioxo-4,7,18-triazatetracyclo[12.5.2.11,4.017,20]docosa-14(21),15,17(20)-triene-3-carboxamide is sourced from PubChem (CID 164970270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).