(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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

C49H46Cl2FN7O7S2 — CID 155011615

IUPAC(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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[H]N=S(C)(=O)c1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2c(C)c(Cl)c(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1
InChIInChI=1S/C49H46Cl2FN7O7S2/c1-27-39-28(2)43(51)44(42(27)50)65-34(23-59-19-17-58(3)18-20-59)25-63-33-13-14-36(64-24-32-15-16-54-46(57-32)35-7-5-6-8-38(35)68(4,53)62)30(21-33)22-37(49(60)61)66-47-41-40(39)45(67-48(41)56-26-55-47)29-9-11-31(52)12-10-29/h5-16,21,26,34,37,53H,17-20,22-25H2,1-4H3,(H,60,61)/t34-,37-,68?/m1/s1
InChIKeyVBZJLUVFOGIKRR-NCKXFTGSSA-N
MW998.99 g/mol
LogP9.62
Rot. Bonds9

About (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 155011615) has the molecular formula C49H46Cl2FN7O7S2 and a molecular weight of 998.99 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 CID155011615
Molecular FormulaC49H46Cl2FN7O7S2
Molecular Weight998.99 g/mol
Exact Mass997.23
IUPAC Name(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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[H]N=S(C)(=O)c1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2c(C)c(Cl)c(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1
InChIInChI=1S/C49H46Cl2FN7O7S2/c1-27-39-28(2)43(51)44(42(27)50)65-34(23-59-19-17-58(3)18-20-59)25-63-33-13-14-36(64-24-32-15-16-54-46(57-32)35-7-5-6-8-38(35)68(4,53)62)30(21-33)22-37(49(60)61)66-47-41-40(39)45(67-48(41)56-26-55-47)29-9-11-31(52)12-10-29/h5-16,21,26,34,37,53H,17-20,22-25H2,1-4H3,(H,60,61)/t34-,37-,68?/m1/s1
InChIKeyVBZJLUVFOGIKRR-NCKXFTGSSA-N
XLogP9.62
TPSA173.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.99
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 155011615) is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 [H]N=S(C)(=O)c1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2c(C)c(Cl)c(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1.
What is the InChIKey of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 VBZJLUVFOGIKRR-NCKXFTGSSA-N. The full InChI is InChI=1S/C49H46Cl2FN7O7S2/c1-27-39-28(2)43(51)44(42(27)50)65-34(23-59-19-17-58(3)18-20-59)25-63-33-13-14-36(64-24-32-15-16-54-46(57-32)35-7-5-6-8-38(35)68(4,53)62)30(21-33)22-37(49(60)61)66-47-41-40(39)45(67-48(41)56-26-55-47)29-9-11-31(52)12-10-29/h5-16,21,26,34,37,53H,17-20,22-25H2,1-4H3,(H,60,61)/t34-,37-,68?/m1/s1.
What are the key properties of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 998.99 g/mol, XLogP of 9.62, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[2-(methylsulfonimidoyl)phenyl]pyrimidin-4-yl]methoxy]-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 155011615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).