(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide

C73H79F9N12O6 — CID 90848934

IUPAC(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide
SMILESCc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1
InChIInChI=1S/C73H79F9N12O6/c1-40-52(55-34-46(71(74,75)76)19-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-49-22-13-43(14-23-49)67(44-15-24-50(25-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-20-47(35-56(53)59)72(77,78)79)45-17-26-51(27-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-21-48(36-57(54)60)73(80,81)82/h13-30,34-36,61-63,67,86-88H,4-12,31-33,37-39,83-85H2,1-3H3,(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97)/t61-,62-,63-/m0/s1
InChIKeyIAHYFBZVBGYQFL-QPUNLCADSA-N
MW1391.49 g/mol
LogP12.68
Rot. Bonds30

About (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide (PubChem CID 90848934) has the molecular formula C73H79F9N12O6 and a molecular weight of 1391.49 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide
PubChem CID90848934
Molecular FormulaC73H79F9N12O6
Molecular Weight1391.49 g/mol
Exact Mass1390.61
IUPAC Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide
SMILESCc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1
InChIInChI=1S/C73H79F9N12O6/c1-40-52(55-34-46(71(74,75)76)19-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-49-22-13-43(14-23-49)67(44-15-24-50(25-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-20-47(35-56(53)59)72(77,78)79)45-17-26-51(27-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-21-48(36-57(54)60)73(80,81)82/h13-30,34-36,61-63,67,86-88H,4-12,31-33,37-39,83-85H2,1-3H3,(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97)/t61-,62-,63-/m0/s1
InChIKeyIAHYFBZVBGYQFL-QPUNLCADSA-N
XLogP12.68
TPSA300.03 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.49
LogP ≤ 512.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide with MolForge

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Related Compounds

H-Aib-D-Trp(2-Me)-D-Trp(2-Me)-NH2
CID 9827407
Ruxotemitide
CID 46200994
AwFwLL-NH2
CID 44576252
wFwLL-NH2
CID 10190715
[D-Arg1,D-Phe5,D-Trp7,9,Leu11]-substance P
CID 25091011
KwFwLL-NH2
CID 44576247
QwFwLL-NH2
CID 44576253
deamino-Dab-D-Trp(2-Me)-D-Trp(2-Me)-Trp(2-Me)-Lys-NH2
CID 6918424
1 H-indole-3-alkanamide deriv. 10p
CID 5328584
1 H-indole-3-alkanamide deriv. 10q
CID 5328585
RwFwLL-NH2
CID 44576248
wFwGG-NH2
CID 44576255

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide (CID 90848934) is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide is Cc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1.
What is the InChIKey of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide?
The InChIKey is IAHYFBZVBGYQFL-QPUNLCADSA-N. The full InChI is InChI=1S/C73H79F9N12O6/c1-40-52(55-34-46(71(74,75)76)19-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-49-22-13-43(14-23-49)67(44-15-24-50(25-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-20-47(35-56(53)59)72(77,78)79)45-17-26-51(27-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-21-48(36-57(54)60)73(80,81)82/h13-30,34-36,61-63,67,86-88H,4-12,31-33,37-39,83-85H2,1-3H3,(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97)/t61-,62-,63-/m0/s1.
What are the key properties of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide?
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide has a molecular weight of 1391.49 g/mol, XLogP of 12.68, 30 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide is sourced from PubChem (CID 90848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).