(2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide

C36H41N5O5 — CID 11664499

IUPAC(2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
InChIKeyVBWCMILVHANAGG-YTTGMZPUSA-N
MW623.75 g/mol
LogP5.48
Rot. Bonds15

About (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide

(2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide (PubChem CID 11664499) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
PubChem CID11664499
Molecular FormulaC36H41N5O5
Molecular Weight623.75 g/mol
Exact Mass623.31
IUPAC Name(2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
InChIKeyVBWCMILVHANAGG-YTTGMZPUSA-N
XLogP5.48
TPSA148.34 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
The IUPAC name of (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide (CID 11664499) is (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide.
What is the SMILES notation for (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
The canonical SMILES for (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1.
What is the InChIKey of (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
The InChIKey is VBWCMILVHANAGG-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1.
What are the key properties of (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
(2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide has a molecular weight of 623.75 g/mol, XLogP of 5.48, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide is sourced from PubChem (CID 11664499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).