2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid

C58H72F4N8O8 — CID 175629484

IUPAC2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)c(NC2CCOCC2Cc2cc(OC)c(CN3CCN(CC(F)F)C[C@H]3c3ccc(C(O)O)c(NC4CCOCC4)c3)c3cc[nH]c23)c1
InChIInChI=1S/C58H72F4N8O8/c1-34-22-51(75-2)44(40-8-13-63-55(34)40)27-69-17-15-68(32-54(61)62)30-50(69)36-5-7-43(58(73)74)48(25-36)66-46-12-21-78-33-38(46)23-37-26-52(76-3)45(41-9-14-64-56(37)41)28-70-18-16-67(31-53(59)60)29-49(70)35-4-6-42(57(71)72)47(24-35)65-39-10-19-77-20-11-39/h4-9,13-14,22,24-26,38-39,46,49-50,53-54,57,63-66,71-72H,10-12,15-21,23,27-33H2,1-3H3,(H,73,74)/t38?,46?,49-,50+/m0/s1
InChIKeyFEBUWLUBRUCBLN-TUEWUYSWSA-N
MW1085.25 g/mol
LogP8.55
Rot. Bonds20

About 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid

2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid (PubChem CID 175629484) has the molecular formula C58H72F4N8O8 and a molecular weight of 1085.25 g/mol. Its IUPAC name is 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
PubChem CID175629484
Molecular FormulaC58H72F4N8O8
Molecular Weight1085.25 g/mol
Exact Mass1084.54
IUPAC Name2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)c(NC2CCOCC2Cc2cc(OC)c(CN3CCN(CC(F)F)C[C@H]3c3ccc(C(O)O)c(NC4CCOCC4)c3)c3cc[nH]c23)c1
InChIInChI=1S/C58H72F4N8O8/c1-34-22-51(75-2)44(40-8-13-63-55(34)40)27-69-17-15-68(32-54(61)62)30-50(69)36-5-7-43(58(73)74)48(25-36)66-46-12-21-78-33-38(46)23-37-26-52(76-3)45(41-9-14-64-56(37)41)28-70-18-16-67(31-53(59)60)29-49(70)35-4-6-42(57(71)72)47(24-35)65-39-10-19-77-20-11-39/h4-9,13-14,22,24-26,38-39,46,49-50,53-54,57,63-66,71-72H,10-12,15-21,23,27-33H2,1-3H3,(H,73,74)/t38?,46?,49-,50+/m0/s1
InChIKeyFEBUWLUBRUCBLN-TUEWUYSWSA-N
XLogP8.55
TPSA183.28 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001085.25
LogP ≤ 58.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The IUPAC name of 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid (CID 175629484) is 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid.
What is the SMILES notation for 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The canonical SMILES for 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)c(NC2CCOCC2Cc2cc(OC)c(CN3CCN(CC(F)F)C[C@H]3c3ccc(C(O)O)c(NC4CCOCC4)c3)c3cc[nH]c23)c1.
What is the InChIKey of 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The InChIKey is FEBUWLUBRUCBLN-TUEWUYSWSA-N. The full InChI is InChI=1S/C58H72F4N8O8/c1-34-22-51(75-2)44(40-8-13-63-55(34)40)27-69-17-15-68(32-54(61)62)30-50(69)36-5-7-43(58(73)74)48(25-36)66-46-12-21-78-33-38(46)23-37-26-52(76-3)45(41-9-14-64-56(37)41)28-70-18-16-67(31-53(59)60)29-49(70)35-4-6-42(57(71)72)47(24-35)65-39-10-19-77-20-11-39/h4-9,13-14,22,24-26,38-39,46,49-50,53-54,57,63-66,71-72H,10-12,15-21,23,27-33H2,1-3H3,(H,73,74)/t38?,46?,49-,50+/m0/s1.
What are the key properties of 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid has a molecular weight of 1085.25 g/mol, XLogP of 8.55, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid is sourced from PubChem (CID 175629484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).