N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide

C64H67N9O9 — CID 87971201

IUPACN-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(C)C(=O)Nc3ccc(C(c4ccc(NC(=O)C(C)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)C(C)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C64H67N9O9/c1-34-49(52-28-46(80-7)22-25-55(52)65-34)31-58(74)68-37(4)62(77)71-43-16-10-40(11-17-43)61(41-12-18-44(19-13-41)72-63(78)38(5)69-59(75)32-50-35(2)66-56-26-23-47(81-8)29-53(50)56)42-14-20-45(21-15-42)73-64(79)39(6)70-60(76)33-51-36(3)67-57-27-24-48(82-9)30-54(51)57/h10-30,37-39,61,65-67H,31-33H2,1-9H3,(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79)
InChIKeyMYIGRQKPDNFLSR-UHFFFAOYSA-N
MW1106.29 g/mol
LogP9.32
Rot. Bonds21

About N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide

N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide (PubChem CID 87971201) has the molecular formula C64H67N9O9 and a molecular weight of 1106.29 g/mol. Its IUPAC name is N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
PubChem CID87971201
Molecular FormulaC64H67N9O9
Molecular Weight1106.29 g/mol
Exact Mass1105.51
IUPAC NameN-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(C)C(=O)Nc3ccc(C(c4ccc(NC(=O)C(C)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)C(C)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C64H67N9O9/c1-34-49(52-28-46(80-7)22-25-55(52)65-34)31-58(74)68-37(4)62(77)71-43-16-10-40(11-17-43)61(41-12-18-44(19-13-41)72-63(78)38(5)69-59(75)32-50-35(2)66-56-26-23-47(81-8)29-53(50)56)42-14-20-45(21-15-42)73-64(79)39(6)70-60(76)33-51-36(3)67-57-27-24-48(82-9)30-54(51)57/h10-30,37-39,61,65-67H,31-33H2,1-9H3,(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79)
InChIKeyMYIGRQKPDNFLSR-UHFFFAOYSA-N
XLogP9.32
TPSA249.66 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.29
LogP ≤ 59.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The IUPAC name of N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide (CID 87971201) is N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide is COc1ccc2[nH]c(C)c(CC(=O)NC(C)C(=O)Nc3ccc(C(c4ccc(NC(=O)C(C)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)C(C)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The InChIKey is MYIGRQKPDNFLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67N9O9/c1-34-49(52-28-46(80-7)22-25-55(52)65-34)31-58(74)68-37(4)62(77)71-43-16-10-40(11-17-43)61(41-12-18-44(19-13-41)72-63(78)38(5)69-59(75)32-50-35(2)66-56-26-23-47(81-8)29-53(50)56)42-14-20-45(21-15-42)73-64(79)39(6)70-60(76)33-51-36(3)67-57-27-24-48(82-9)30-54(51)57/h10-30,37-39,61,65-67H,31-33H2,1-9H3,(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79).
What are the key properties of N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide has a molecular weight of 1106.29 g/mol, XLogP of 9.32, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis[4-[2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 87971201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).