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

C70H82N12O6 — CID 87970274

IUPAC(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCc1ccc2c(CC(=O)N[C@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc5c[nH]c6cc(C)ccc56)cc4)c4ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc5c[nH]c6cc(C)ccc56)cc4)cc3)c[nH]c2c1
InChIInChI=1S/C70H82N12O6/c1-43-13-28-55-49(40-74-61(55)34-43)37-64(83)80-58(10-4-7-31-71)68(86)77-52-22-16-46(17-23-52)67(47-18-24-53(25-19-47)78-69(87)59(11-5-8-32-72)81-65(84)38-50-41-75-62-35-44(2)14-29-56(50)62)48-20-26-54(27-21-48)79-70(88)60(12-6-9-33-73)82-66(85)39-51-42-76-63-36-45(3)15-30-57(51)63/h13-30,34-36,40-42,58-60,67,74-76H,4-12,31-33,37-39,71-73H2,1-3H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t58-,59-,60-/m1/s1
InChIKeyCGOKOFYTJOXVMX-UPMPAGDASA-N
MW1187.50 g/mol
LogP9.62
Rot. Bonds30

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

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (PubChem CID 87970274) has the molecular formula C70H82N12O6 and a molecular weight of 1187.50 g/mol. Its IUPAC name is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
PubChem CID87970274
Molecular FormulaC70H82N12O6
Molecular Weight1187.50 g/mol
Exact Mass1186.65
IUPAC Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCc1ccc2c(CC(=O)N[C@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc5c[nH]c6cc(C)ccc56)cc4)c4ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc5c[nH]c6cc(C)ccc56)cc4)cc3)c[nH]c2c1
InChIInChI=1S/C70H82N12O6/c1-43-13-28-55-49(40-74-61(55)34-43)37-64(83)80-58(10-4-7-31-71)68(86)77-52-22-16-46(17-23-52)67(47-18-24-53(25-19-47)78-69(87)59(11-5-8-32-72)81-65(84)38-50-41-75-62-35-44(2)14-29-56(50)62)48-20-26-54(27-21-48)79-70(88)60(12-6-9-33-73)82-66(85)39-51-42-76-63-36-45(3)15-30-57(51)63/h13-30,34-36,40-42,58-60,67,74-76H,4-12,31-33,37-39,71-73H2,1-3H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t58-,59-,60-/m1/s1
InChIKeyCGOKOFYTJOXVMX-UPMPAGDASA-N
XLogP9.62
TPSA300.03 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.50
LogP ≤ 59.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (CID 87970274) is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is Cc1ccc2c(CC(=O)N[C@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc5c[nH]c6cc(C)ccc56)cc4)c4ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc5c[nH]c6cc(C)ccc56)cc4)cc3)c[nH]c2c1.
What is the InChIKey of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The InChIKey is CGOKOFYTJOXVMX-UPMPAGDASA-N. The full InChI is InChI=1S/C70H82N12O6/c1-43-13-28-55-49(40-74-61(55)34-43)37-64(83)80-58(10-4-7-31-71)68(86)77-52-22-16-46(17-23-52)67(47-18-24-53(25-19-47)78-69(87)59(11-5-8-32-72)81-65(84)38-50-41-75-62-35-44(2)14-29-56(50)62)48-20-26-54(27-21-48)79-70(88)60(12-6-9-33-73)82-66(85)39-51-42-76-63-36-45(3)15-30-57(51)63/h13-30,34-36,40-42,58-60,67,74-76H,4-12,31-33,37-39,71-73H2,1-3H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t58-,59-,60-/m1/s1.
What are the key properties of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide has a molecular weight of 1187.50 g/mol, XLogP of 9.62, 30 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 87970274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).