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

C73H79F9N12O9 — CID 91530466

IUPAC(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide
SMILESCc1[nH]c2ccc(OC(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(OC(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)cc1
InChIInChI=1S/C73H79F9N12O9/c1-40-52(55-34-49(101-71(74,75)76)25-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-26-50(35-56(53)59)102-72(77,78)79)45-17-23-48(24-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-27-51(36-57(54)60)103-73(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
InChIKeyTUJDVSLGJCEFBN-QPUNLCADSA-N
MW1439.49 g/mol
LogP12.32
Rot. Bonds33

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

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide (PubChem CID 91530466) has the molecular formula C73H79F9N12O9 and a molecular weight of 1439.49 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide
PubChem CID91530466
Molecular FormulaC73H79F9N12O9
Molecular Weight1439.49 g/mol
Exact Mass1438.59
IUPAC Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide
SMILESCc1[nH]c2ccc(OC(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(OC(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)cc1
InChIInChI=1S/C73H79F9N12O9/c1-40-52(55-34-49(101-71(74,75)76)25-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-26-50(35-56(53)59)102-72(77,78)79)45-17-23-48(24-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-27-51(36-57(54)60)103-73(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
InChIKeyTUJDVSLGJCEFBN-QPUNLCADSA-N
XLogP12.32
TPSA327.72 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001439.49
LogP ≤ 512.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide with MolForge

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Related Compounds

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(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
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(2S)-2-{[(5-Methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 11512777
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoic acid
CID 11578056
(S)-methyl 7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoate
CID 11599797
(2S)-2-{[(5-Methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanamide
CID 44418013
(S)-N-(biphenyl-3-yl)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxononanamide
CID 44418022
(S)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-N-phenylnonanamide
CID 44418058
(S)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N-(3-methoxyphenyl)-8-oxononanamide
CID 44418079
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 122600579
(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600617
(6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600618

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide (CID 91530466) is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide is Cc1[nH]c2ccc(OC(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(OC(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide?
The InChIKey is TUJDVSLGJCEFBN-QPUNLCADSA-N. The full InChI is InChI=1S/C73H79F9N12O9/c1-40-52(55-34-49(101-71(74,75)76)25-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-26-50(35-56(53)59)102-72(77,78)79)45-17-23-48(24-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-27-51(36-57(54)60)103-73(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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide?
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide has a molecular weight of 1439.49 g/mol, XLogP of 12.32, 33 rotatable bonds, 12 hydrogen bond donors, and 12 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-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide is sourced from PubChem (CID 91530466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).