(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid

C72H83F3N12O11 — CID 87971528

IUPAC(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)[C@](N)(CCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C70H82N12O9.C2HF3O2/c1-40-52(55-34-49(89-4)22-25-58(55)77-40)37-61(83)68(74,28-7-31-71)65(86)80-46-16-10-43(11-17-46)64(44-12-18-47(19-13-44)81-66(87)69(75,29-8-32-72)62(84)38-53-41(2)78-59-26-23-50(90-5)35-56(53)59)45-14-20-48(21-15-45)82-67(88)70(76,30-9-33-73)63(85)39-54-42(3)79-60-27-24-51(91-6)36-57(54)60;3-2(4,5)1(6)7/h10-27,34-36,64,77-79H,7-9,28-33,37-39,71-76H2,1-6H3,(H,80,86)(H,81,87)(H,82,88);(H,6,7)/t68-,69-,70-;/m1./s1
InChIKeyMXTVNPKTQYETTA-YHNAYHNNSA-N
MW1349.52 g/mol
LogP8.46
Rot. Bonds30

About (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid

(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 87971528) has the molecular formula C72H83F3N12O11 and a molecular weight of 1349.52 g/mol. Its IUPAC name is (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID87971528
Molecular FormulaC72H83F3N12O11
Molecular Weight1349.52 g/mol
Exact Mass1348.63
IUPAC Name(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)[C@](N)(CCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C70H82N12O9.C2HF3O2/c1-40-52(55-34-49(89-4)22-25-58(55)77-40)37-61(83)68(74,28-7-31-71)65(86)80-46-16-10-43(11-17-46)64(44-12-18-47(19-13-44)81-66(87)69(75,29-8-32-72)62(84)38-53-41(2)78-59-26-23-50(90-5)35-56(53)59)45-14-20-48(21-15-45)82-67(88)70(76,30-9-33-73)63(85)39-54-42(3)79-60-27-24-51(91-6)36-57(54)60;3-2(4,5)1(6)7/h10-27,34-36,64,77-79H,7-9,28-33,37-39,71-76H2,1-6H3,(H,80,86)(H,81,87)(H,82,88);(H,6,7)/t68-,69-,70-;/m1./s1
InChIKeyMXTVNPKTQYETTA-YHNAYHNNSA-N
XLogP8.46
TPSA406.99 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001349.52
LogP ≤ 58.46
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 11664499
CID 11664499
CID 11512777
CID 11512777
CID 11578056
CID 11578056
CID 11599797
CID 11599797
CID 44418013
CID 44418013
CID 16750122
CID 16750122
CID 44418033
CID 44418033
CID 11664428
CID 11664428
CID 44418011
CID 44418011
CID 155555933
CID 155555933
CID 44418012
CID 44418012
CID 44418036
CID 44418036

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid (CID 87971528) is (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)[C@](N)(CCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MXTVNPKTQYETTA-YHNAYHNNSA-N. The full InChI is InChI=1S/C70H82N12O9.C2HF3O2/c1-40-52(55-34-49(89-4)22-25-58(55)77-40)37-61(83)68(74,28-7-31-71)65(86)80-46-16-10-43(11-17-46)64(44-12-18-47(19-13-44)81-66(87)69(75,29-8-32-72)62(84)38-53-41(2)78-59-26-23-50(90-5)35-56(53)59)45-14-20-48(21-15-45)82-67(88)70(76,30-9-33-73)63(85)39-54-42(3)79-60-27-24-51(91-6)36-57(54)60;3-2(4,5)1(6)7/h10-27,34-36,64,77-79H,7-9,28-33,37-39,71-76H2,1-6H3,(H,80,86)(H,81,87)(H,82,88);(H,6,7)/t68-,69-,70-;/m1./s1.
What are the key properties of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid?
(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1349.52 g/mol, XLogP of 8.46, 30 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87971528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).