(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

C28H31N3O3 — CID 100646679

IUPAC(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-4-19(3)29-27(33)23(5-2)30(17-20-11-7-6-8-12-20)25(32)18-31-24-16-10-14-21-13-9-15-22(26(21)24)28(31)34/h6-16,19,23H,4-5,17-18H2,1-3H3,(H,29,33)/t19-,23-/m1/s1
InChIKeyPKVSSMKNYJIRKG-AUSIDOKSSA-N
MW457.57 g/mol
LogP4.52
Rot. Bonds9

About (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100646679) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100646679
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-4-19(3)29-27(33)23(5-2)30(17-20-11-7-6-8-12-20)25(32)18-31-24-16-10-14-21-13-9-15-22(26(21)24)28(31)34/h6-16,19,23H,4-5,17-18H2,1-3H3,(H,29,33)/t19-,23-/m1/s1
InChIKeyPKVSSMKNYJIRKG-AUSIDOKSSA-N
XLogP4.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100702966
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100712146
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132668749
(2S)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100539992
(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651050
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133227578
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100692810
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133234013
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide
CID 100632589
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100545064
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide
CID 132676151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100646679) is (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is PKVSSMKNYJIRKG-AUSIDOKSSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-19(3)29-27(33)23(5-2)30(17-20-11-7-6-8-12-20)25(32)18-31-24-16-10-14-21-13-9-15-22(26(21)24)28(31)34/h6-16,19,23H,4-5,17-18H2,1-3H3,(H,29,33)/t19-,23-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 457.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100646679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).