(11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid

C50H50Cl2FN7O8S — CID 155011561

About (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid

(11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid (PubChem CID 155011561) has the molecular formula C50H50Cl2FN7O8S and a molecular weight of 998.96 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
• PubChem CID: 155011561
• Molecular Formula: C50H50Cl2FN7O8S
• Molecular Weight: 998.96 g/mol
• Exact Mass: 997.28
• IUPAC Name: (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
• SMILES: CCOC(=O)C1[C@H]2CN(c3nccc(COc4ccc5cc4C[C@H](C(=O)O)Oc4ncnc6sc(-c7ccc(F)cc7)c(c46)-c4c(C)c(Cl)c(c(Cl)c4C)O[C@H](CN4CCN(C)CC4)CO5)n3)C[C@@H]12
• InChI: InChI=1S/C50H50Cl2FN7O8S/c1-5-64-49(63)39-34-21-60(22-35(34)39)50-54-13-12-31(57-50)23-66-36-11-10-32-18-29(36)19-37(48(61)62)68-46-41-40(45(69-47(41)56-25-55-46)28-6-8-30(53)9-7-28)38-26(2)42(51)44(43(52)27(38)3)67-33(24-65-32)20-59-16-14-58(4)15-17-59/h6-13,18,25,33-35,37,39H,5,14-17,19-24H2,1-4H3,(H,61,62)/t33-,34-,35+,37-,39?/m1/s1
• InChIKey: PBGPSBCMYXUUTR-STAZXIJYSA-N
• XLogP: 8.16
• TPSA: 161.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.96
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The IUPAC name of (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid (CID 155011561) is (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid.

What is the SMILES notation for (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The canonical SMILES for (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid is CCOC(=O)C1[C@H]2CN(c3nccc(COc4ccc5cc4C[C@H](C(=O)O)Oc4ncnc6sc(-c7ccc(F)cc7)c(c46)-c4c(C)c(Cl)c(c(Cl)c4C)O[C@H](CN4CCN(C)CC4)CO5)n3)C[C@@H]12.

What is the InChIKey of (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The InChIKey is PBGPSBCMYXUUTR-STAZXIJYSA-N. The full InChI is InChI=1S/C50H50Cl2FN7O8S/c1-5-64-49(63)39-34-21-60(22-35(34)39)50-54-13-12-31(57-50)23-66-36-11-10-32-18-29(36)19-37(48(61)62)68-46-41-40(45(69-47(41)56-25-55-46)28-6-8-30(53)9-7-28)38-26(2)42(51)44(43(52)27(38)3)67-33(24-65-32)20-59-16-14-58(4)15-17-59/h6-13,18,25,33-35,37,39H,5,14-17,19-24H2,1-4H3,(H,61,62)/t33-,34-,35+,37-,39?/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

(11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid has a molecular weight of 998.96 g/mol, XLogP of 8.16, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-14-[[2-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid is sourced from PubChem (CID 155011561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).