(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

C37H42N4O4 — CID 11512777

IUPAC(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C37H42N4O4/c1-24(42)12-6-4-9-17-34(40-35(43)23-30-25(2)39-33-19-18-27(45-3)22-31(30)33)37(44)38-21-20-29-28-15-10-11-16-32(28)41-36(29)26-13-7-5-8-14-26/h5,7-8,10-11,13-16,18-19,22,34,39,41H,4,6,9,12,17,20-21,23H2,1-3H3,(H,38,44)(H,40,43)/t34-/m0/s1
InChIKeyWAUOSDUSMVNOQK-UMSFTDKQSA-N
MW606.77 g/mol
LogP6.56
Rot. Bonds15

About (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (PubChem CID 11512777) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
PubChem CID11512777
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C37H42N4O4/c1-24(42)12-6-4-9-17-34(40-35(43)23-30-25(2)39-33-19-18-27(45-3)22-31(30)33)37(44)38-21-20-29-28-15-10-11-16-32(28)41-36(29)26-13-7-5-8-14-26/h5,7-8,10-11,13-16,18-19,22,34,39,41H,4,6,9,12,17,20-21,23H2,1-3H3,(H,38,44)(H,40,43)/t34-/m0/s1
InChIKeyWAUOSDUSMVNOQK-UMSFTDKQSA-N
XLogP6.56
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The IUPAC name of (2S)-2-[[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) is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.
What is the SMILES notation for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The canonical SMILES for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1.
What is the InChIKey of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The InChIKey is WAUOSDUSMVNOQK-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-24(42)12-6-4-9-17-34(40-35(43)23-30-25(2)39-33-19-18-27(45-3)22-31(30)33)37(44)38-21-20-29-28-15-10-11-16-32(28)41-36(29)26-13-7-5-8-14-26/h5,7-8,10-11,13-16,18-19,22,34,39,41H,4,6,9,12,17,20-21,23H2,1-3H3,(H,38,44)(H,40,43)/t34-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide has a molecular weight of 606.77 g/mol, XLogP of 6.56, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is sourced from PubChem (CID 11512777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).