tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

C72H81F3N12O11 — CID 87971532

IUPACtris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCN)C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@@H](CCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@H](CCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C72H81F3N12O11/c1-40-52(55-34-49(95-4)25-28-58(55)79-40)37-64(88)85-61(10-7-31-76)67(91)82-46-19-13-43(14-20-46)71(98-70(94)72(73,74)75,44-15-21-47(22-16-44)83-68(92)62(11-8-32-77)86-65(89)38-53-41(2)80-59-29-26-50(96-5)35-56(53)59)45-17-23-48(24-18-45)84-69(93)63(12-9-33-78)87-66(90)39-54-42(3)81-60-30-27-51(97-6)36-57(54)60/h13-30,34-36,61-63,79-81H,7-12,31-33,37-39,76-78H2,1-6H3,(H,82,91)(H,83,92)(H,84,93)(H,85,88)(H,86,89)(H,87,90)/t61-,62-,63-/m1/s1
InChIKeyBKOISSIGCNWBQO-PCIYNCTBSA-N
MW1347.51 g/mol
LogP8.69
Rot. Bonds31

About tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 87971532) has the molecular formula C72H81F3N12O11 and a molecular weight of 1347.51 g/mol. Its IUPAC name is tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID87971532
Molecular FormulaC72H81F3N12O11
Molecular Weight1347.51 g/mol
Exact Mass1346.61
IUPAC Nametris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCN)C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@@H](CCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@H](CCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C72H81F3N12O11/c1-40-52(55-34-49(95-4)25-28-58(55)79-40)37-64(88)85-61(10-7-31-76)67(91)82-46-19-13-43(14-20-46)71(98-70(94)72(73,74)75,44-15-21-47(22-16-44)83-68(92)62(11-8-32-77)86-65(89)38-53-41(2)80-59-29-26-50(96-5)35-56(53)59)45-17-23-48(24-18-45)84-69(93)63(12-9-33-78)87-66(90)39-54-42(3)81-60-30-27-51(97-6)36-57(54)60/h13-30,34-36,61-63,79-81H,7-12,31-33,37-39,76-78H2,1-6H3,(H,82,91)(H,83,92)(H,84,93)(H,85,88)(H,86,89)(H,87,90)/t61-,62-,63-/m1/s1
InChIKeyBKOISSIGCNWBQO-PCIYNCTBSA-N
XLogP8.69
TPSA354.02 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.51
LogP ≤ 58.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (CID 87971532) is tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCN)C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@@H](CCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@H](CCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is BKOISSIGCNWBQO-PCIYNCTBSA-N. The full InChI is InChI=1S/C72H81F3N12O11/c1-40-52(55-34-49(95-4)25-28-58(55)79-40)37-64(88)85-61(10-7-31-76)67(91)82-46-19-13-43(14-20-46)71(98-70(94)72(73,74)75,44-15-21-47(22-16-44)83-68(92)62(11-8-32-77)86-65(89)38-53-41(2)80-59-29-26-50(96-5)35-56(53)59)45-17-23-48(24-18-45)84-69(93)63(12-9-33-78)87-66(90)39-54-42(3)81-60-30-27-51(97-6)36-57(54)60/h13-30,34-36,61-63,79-81H,7-12,31-33,37-39,76-78H2,1-6H3,(H,82,91)(H,83,92)(H,84,93)(H,85,88)(H,86,89)(H,87,90)/t61-,62-,63-/m1/s1.
What are the key properties of tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1347.51 g/mol, XLogP of 8.69, 31 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87971532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).