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

C61H61N9O6 — CID 22490530

IUPACN-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)NCCC(=O)Nc1ccc(C(c2ccc(NC(=O)CCNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)CCNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C61H61N9O6/c1-37-49(46-10-4-7-13-52(46)65-37)34-58(74)62-31-28-55(71)68-43-22-16-40(17-23-43)61(41-18-24-44(25-19-41)69-56(72)29-32-63-59(75)35-50-38(2)66-53-14-8-5-11-47(50)53)42-20-26-45(27-21-42)70-57(73)30-33-64-60(76)36-51-39(3)67-54-15-9-6-12-48(51)54/h4-27,61,65-67H,28-36H2,1-3H3,(H,62,74)(H,63,75)(H,64,76)(H,68,71)(H,69,72)(H,70,73)
InChIKeyNURGTOCTTLMQMW-UHFFFAOYSA-N
MW1016.22 g/mol
LogP9.30
Rot. Bonds21

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

N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide (PubChem CID 22490530) has the molecular formula C61H61N9O6 and a molecular weight of 1016.22 g/mol. Its IUPAC name is N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
PubChem CID22490530
Molecular FormulaC61H61N9O6
Molecular Weight1016.22 g/mol
Exact Mass1015.47
IUPAC NameN-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)NCCC(=O)Nc1ccc(C(c2ccc(NC(=O)CCNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)CCNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C61H61N9O6/c1-37-49(46-10-4-7-13-52(46)65-37)34-58(74)62-31-28-55(71)68-43-22-16-40(17-23-43)61(41-18-24-44(25-19-41)69-56(72)29-32-63-59(75)35-50-38(2)66-53-14-8-5-11-47(50)53)42-20-26-45(27-21-42)70-57(73)30-33-64-60(76)36-51-39(3)67-54-15-9-6-12-48(51)54/h4-27,61,65-67H,28-36H2,1-3H3,(H,62,74)(H,63,75)(H,64,76)(H,68,71)(H,69,72)(H,70,73)
InChIKeyNURGTOCTTLMQMW-UHFFFAOYSA-N
XLogP9.30
TPSA221.97 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.22
LogP ≤ 59.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 2883607
H-Aib-D-Trp(2-Me)-D-Trp(2-Me)-NH2
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Ruxotemitide
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AwFwLL-NH2
CID 44576252
N-Hexyl-2-phenyl-1H-indole-3-acetamide
CID 10065495
wFwLL-NH2
CID 10190715
N,N-Dihexyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10454732
[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
Bisindolyl deriv. 18
CID 5327732

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The IUPAC name of N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide (CID 22490530) is N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide is Cc1[nH]c2ccccc2c1CC(=O)NCCC(=O)Nc1ccc(C(c2ccc(NC(=O)CCNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)CCNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The InChIKey is NURGTOCTTLMQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N9O6/c1-37-49(46-10-4-7-13-52(46)65-37)34-58(74)62-31-28-55(71)68-43-22-16-40(17-23-43)61(41-18-24-44(25-19-41)69-56(72)29-32-63-59(75)35-50-38(2)66-53-14-8-5-11-47(50)53)42-20-26-45(27-21-42)70-57(73)30-33-64-60(76)36-51-39(3)67-54-15-9-6-12-48(51)54/h4-27,61,65-67H,28-36H2,1-3H3,(H,62,74)(H,63,75)(H,64,76)(H,68,71)(H,69,72)(H,70,73).
What are the key properties of N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide has a molecular weight of 1016.22 g/mol, XLogP of 9.30, 21 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis[4-[3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 22490530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).