2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid

C80H89F8N11O10 — CID 175629136

IUPAC2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C3CC3Nc3cc([C@H]4CN(CCC(F)(F)F)CCN4Cc4c(OC)cc(CC5CC5Nc5cc([C@@H]6CN(CCC(F)(F)F)CCN6Cc6c(OC)cc(C)c7[nH]ccc67)ccc5C(=O)O)c5[nH]ccc45)ccc3C(=O)O)c3[nH]ccc23)ccc1C(=O)O
InChIInChI=1S/C80H89F8N11O10/c1-44-28-68(106-2)58(50-12-17-89-73(44)50)37-97-25-22-94(20-15-79(83,84)85)40-65(97)45-6-9-53(76(100)101)62(30-45)92-61-32-48(61)29-49-34-70(108-4)59(51-13-18-90-74(49)51)38-98-26-23-95(21-16-80(86,87)88)41-66(98)46-7-10-54(77(102)103)63(31-46)93-64-35-56(64)57-36-71(109-5)60(52-14-19-91-75(52)57)39-99-27-24-96(43-72(81)82)42-67(99)47-8-11-55(78(104)105)69(33-47)107-3/h6-14,17-19,28,30-31,33-34,36,48,56,61,64-67,72,89-93H,15-16,20-27,29,32,35,37-43H2,1-5H3,(H,100,101)(H,102,103)(H,104,105)/t48?,56?,61?,64?,65-,66+,67+/m0/s1
InChIKeyNJZHYZAHOINNQH-HDHZHWNWSA-N
MW1516.64 g/mol
LogP14.33
Rot. Bonds29

About 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid

2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid (PubChem CID 175629136) has the molecular formula C80H89F8N11O10 and a molecular weight of 1516.64 g/mol. Its IUPAC name is 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
PubChem CID175629136
Molecular FormulaC80H89F8N11O10
Molecular Weight1516.64 g/mol
Exact Mass1515.67
IUPAC Name2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C3CC3Nc3cc([C@H]4CN(CCC(F)(F)F)CCN4Cc4c(OC)cc(CC5CC5Nc5cc([C@@H]6CN(CCC(F)(F)F)CCN6Cc6c(OC)cc(C)c7[nH]ccc67)ccc5C(=O)O)c5[nH]ccc45)ccc3C(=O)O)c3[nH]ccc23)ccc1C(=O)O
InChIInChI=1S/C80H89F8N11O10/c1-44-28-68(106-2)58(50-12-17-89-73(44)50)37-97-25-22-94(20-15-79(83,84)85)40-65(97)45-6-9-53(76(100)101)62(30-45)92-61-32-48(61)29-49-34-70(108-4)59(51-13-18-90-74(49)51)38-98-26-23-95(21-16-80(86,87)88)41-66(98)46-7-10-54(77(102)103)63(31-46)93-64-35-56(64)57-36-71(109-5)60(52-14-19-91-75(52)57)39-99-27-24-96(43-72(81)82)42-67(99)47-8-11-55(78(104)105)69(33-47)107-3/h6-14,17-19,28,30-31,33-34,36,48,56,61,64-67,72,89-93H,15-16,20-27,29,32,35,37-43H2,1-5H3,(H,100,101)(H,102,103)(H,104,105)/t48?,56?,61?,64?,65-,66+,67+/m0/s1
InChIKeyNJZHYZAHOINNQH-HDHZHWNWSA-N
XLogP14.33
TPSA239.69 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001516.64
LogP ≤ 514.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
The IUPAC name of 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid (CID 175629136) is 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid.
What is the SMILES notation for 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
The canonical SMILES for 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid is COc1cc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C3CC3Nc3cc([C@H]4CN(CCC(F)(F)F)CCN4Cc4c(OC)cc(CC5CC5Nc5cc([C@@H]6CN(CCC(F)(F)F)CCN6Cc6c(OC)cc(C)c7[nH]ccc67)ccc5C(=O)O)c5[nH]ccc45)ccc3C(=O)O)c3[nH]ccc23)ccc1C(=O)O.
What is the InChIKey of 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
The InChIKey is NJZHYZAHOINNQH-HDHZHWNWSA-N. The full InChI is InChI=1S/C80H89F8N11O10/c1-44-28-68(106-2)58(50-12-17-89-73(44)50)37-97-25-22-94(20-15-79(83,84)85)40-65(97)45-6-9-53(76(100)101)62(30-45)92-61-32-48(61)29-49-34-70(108-4)59(51-13-18-90-74(49)51)38-98-26-23-95(21-16-80(86,87)88)41-66(98)46-7-10-54(77(102)103)63(31-46)93-64-35-56(64)57-36-71(109-5)60(52-14-19-91-75(52)57)39-99-27-24-96(43-72(81)82)42-67(99)47-8-11-55(78(104)105)69(33-47)107-3/h6-14,17-19,28,30-31,33-34,36,48,56,61,64-67,72,89-93H,15-16,20-27,29,32,35,37-43H2,1-5H3,(H,100,101)(H,102,103)(H,104,105)/t48?,56?,61?,64?,65-,66+,67+/m0/s1.
What are the key properties of 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid has a molecular weight of 1516.64 g/mol, XLogP of 14.33, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[[(2S)-2-[4-carboxy-3-[[2-[4-[[(2S)-2-(4-carboxy-3-methoxyphenyl)-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]cyclopropyl]amino]phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]cyclopropyl]amino]-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid is sourced from PubChem (CID 175629136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).