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

C34H37N3O5 — CID 69323403

IUPAC(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C34H37N3O5/c1-23(38)10-4-2-7-15-29(36-32(39)21-24-16-17-30-31(20-24)42-22-41-30)34(40)35-19-18-27-26-13-8-9-14-28(26)37-33(27)25-11-5-3-6-12-25/h3,5-6,8-9,11-14,16-17,20,29,37H,2,4,7,10,15,18-19,21-22H2,1H3,(H,35,40)(H,36,39)/t29-/m0/s1
InChIKeyAZSRKNHFOKVDGA-LJAQVGFWSA-N
MW567.69 g/mol
LogP5.49
Rot. Bonds14

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

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (PubChem CID 69323403) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
PubChem CID69323403
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C34H37N3O5/c1-23(38)10-4-2-7-15-29(36-32(39)21-24-16-17-30-31(20-24)42-22-41-30)34(40)35-19-18-27-26-13-8-9-14-28(26)37-33(27)25-11-5-3-6-12-25/h3,5-6,8-9,11-14,16-17,20,29,37H,2,4,7,10,15,18-19,21-22H2,1H3,(H,35,40)(H,36,39)/t29-/m0/s1
InChIKeyAZSRKNHFOKVDGA-LJAQVGFWSA-N
XLogP5.49
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69321419
(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319086
(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 11584498
(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69320419
(2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319135
(2S)-2-[[2-(furan-2-yl)-2-oxoacetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69320738
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]azetidine-2-carboxamide
CID 140528434
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]morpholine-2-carboxamide
CID 69321018
(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide
CID 69319358
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]thiophene-2-carboxamide
CID 69323102
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide
CID 69318856
5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide
CID 69321024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (CID 69323403) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is CC(=O)CCCCC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The InChIKey is AZSRKNHFOKVDGA-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-23(38)10-4-2-7-15-29(36-32(39)21-24-16-17-30-31(20-24)42-22-41-30)34(40)35-19-18-27-26-13-8-9-14-28(26)37-33(27)25-11-5-3-6-12-25/h3,5-6,8-9,11-14,16-17,20,29,37H,2,4,7,10,15,18-19,21-22H2,1H3,(H,35,40)(H,36,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide has a molecular weight of 567.69 g/mol, XLogP of 5.49, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is sourced from PubChem (CID 69323403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).