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

C72H83F3N12O11 — CID 87971526

IUPAC(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCN)C(=O)Nc3ccc(C(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.O=C(O)C(F)(F)F
InChIInChI=1S/C70H82N12O9.C2HF3O2/c1-40-52(55-34-49(89-4)25-28-58(55)74-40)37-64(83)80-61(10-7-31-71)68(86)77-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)78-69(87)62(11-8-32-72)81-65(84)38-53-41(2)75-59-29-26-50(90-5)35-56(53)59)45-17-23-48(24-18-45)79-70(88)63(12-9-33-73)82-66(85)39-54-42(3)76-60-30-27-51(91-6)36-57(54)60;3-2(4,5)1(6)7/h13-30,34-36,61-63,67,74-76H,7-12,31-33,37-39,71-73H2,1-6H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85);(H,6,7)/t61-,62-,63-;/m0./s1
InChIKeyASDIOLDDYFCOHW-QDNNWCLDSA-N
MW1349.52 g/mol
LogP9.11
Rot. Bonds30

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

(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 87971526) has the molecular formula C72H83F3N12O11 and a molecular weight of 1349.52 g/mol. Its IUPAC name is (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID87971526
Molecular FormulaC72H83F3N12O11
Molecular Weight1349.52 g/mol
Exact Mass1348.63
IUPAC Name(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCN)C(=O)Nc3ccc(C(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.O=C(O)C(F)(F)F
InChIInChI=1S/C70H82N12O9.C2HF3O2/c1-40-52(55-34-49(89-4)25-28-58(55)74-40)37-64(83)80-61(10-7-31-71)68(86)77-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)78-69(87)62(11-8-32-72)81-65(84)38-53-41(2)75-59-29-26-50(90-5)35-56(53)59)45-17-23-48(24-18-45)79-70(88)63(12-9-33-73)82-66(85)39-54-42(3)76-60-30-27-51(91-6)36-57(54)60;3-2(4,5)1(6)7/h13-30,34-36,61-63,67,74-76H,7-12,31-33,37-39,71-73H2,1-6H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85);(H,6,7)/t61-,62-,63-;/m0./s1
InChIKeyASDIOLDDYFCOHW-QDNNWCLDSA-N
XLogP9.11
TPSA365.02 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001349.52
LogP ≤ 59.11
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid (CID 87971526) is (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCN)C(=O)Nc3ccc(C(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.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ASDIOLDDYFCOHW-QDNNWCLDSA-N. The full InChI is InChI=1S/C70H82N12O9.C2HF3O2/c1-40-52(55-34-49(89-4)25-28-58(55)74-40)37-64(83)80-61(10-7-31-71)68(86)77-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)78-69(87)62(11-8-32-72)81-65(84)38-53-41(2)75-59-29-26-50(90-5)35-56(53)59)45-17-23-48(24-18-45)79-70(88)63(12-9-33-73)82-66(85)39-54-42(3)76-60-30-27-51(91-6)36-57(54)60;3-2(4,5)1(6)7/h13-30,34-36,61-63,67,74-76H,7-12,31-33,37-39,71-73H2,1-6H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85);(H,6,7)/t61-,62-,63-;/m0./s1.
What are the key properties of (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1349.52 g/mol, XLogP of 9.11, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87971526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).