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

C66H71F3N12O8 — CID 87971218

IUPAC(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESNCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C64H70N12O6.C2HF3O2/c65-31-7-16-55(74-58(77)34-43-37-68-52-13-4-1-10-49(43)52)62(80)71-46-25-19-40(20-26-46)61(41-21-27-47(28-22-41)72-63(81)56(17-8-32-66)75-59(78)35-44-38-69-53-14-5-2-11-50(44)53)42-23-29-48(30-24-42)73-64(82)57(18-9-33-67)76-60(79)36-45-39-70-54-15-6-3-12-51(45)54;3-2(4,5)1(6)7/h1-6,10-15,19-30,37-39,55-57,61,68-70H,7-9,16-18,31-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t55-,56-,57-;/m0./s1
InChIKeyFTWMFSULNZLCEZ-YOFGJMKVSA-N
MW1217.36 g/mol
LogP8.16
Rot. Bonds27

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

(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 87971218) has the molecular formula C66H71F3N12O8 and a molecular weight of 1217.36 g/mol. Its IUPAC name is (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(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-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID87971218
Molecular FormulaC66H71F3N12O8
Molecular Weight1217.36 g/mol
Exact Mass1216.55
IUPAC Name(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESNCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C64H70N12O6.C2HF3O2/c65-31-7-16-55(74-58(77)34-43-37-68-52-13-4-1-10-49(43)52)62(80)71-46-25-19-40(20-26-46)61(41-21-27-47(28-22-41)72-63(81)56(17-8-32-66)75-59(78)35-44-38-69-53-14-5-2-11-50(44)53)42-23-29-48(30-24-42)73-64(82)57(18-9-33-67)76-60(79)36-45-39-70-54-15-6-3-12-51(45)54;3-2(4,5)1(6)7/h1-6,10-15,19-30,37-39,55-57,61,68-70H,7-9,16-18,31-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t55-,56-,57-;/m0./s1
InChIKeyFTWMFSULNZLCEZ-YOFGJMKVSA-N
XLogP8.16
TPSA337.33 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.36
LogP ≤ 58.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Related Compounds

Gramicidin D
CID 45267103
Gramicidin A
CID 16132269
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845
Pmx-53
CID 6918468
Phenylglycine-01
CID 4695397
GR 94800
CID 5487475
Ruxotemitide
CID 46200994
Omiganan
CID 16131445
Gramicidina
CID 16130140
AwFwLL-NH2
CID 44576252
wFwLL-NH2
CID 10190715

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(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-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid (CID 87971218) is (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(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-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(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-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid is NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FTWMFSULNZLCEZ-YOFGJMKVSA-N. The full InChI is InChI=1S/C64H70N12O6.C2HF3O2/c65-31-7-16-55(74-58(77)34-43-37-68-52-13-4-1-10-49(43)52)62(80)71-46-25-19-40(20-26-46)61(41-21-27-47(28-22-41)72-63(81)56(17-8-32-66)75-59(78)35-44-38-69-53-14-5-2-11-50(44)53)42-23-29-48(30-24-42)73-64(82)57(18-9-33-67)76-60(79)36-45-39-70-54-15-6-3-12-51(45)54;3-2(4,5)1(6)7/h1-6,10-15,19-30,37-39,55-57,61,68-70H,7-9,16-18,31-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t55-,56-,57-;/m0./s1.
What are the key properties of (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1217.36 g/mol, XLogP of 8.16, 27 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87971218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).