N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide

C30H35N3O3 — CID 100637398

IUPACN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H35N3O3/c1-4-21(2)31-29(35)22(3)32(20-18-23-11-6-5-7-12-23)27(34)17-10-19-33-26-16-9-14-24-13-8-15-25(28(24)26)30(33)36/h5-9,11-16,21-22H,4,10,17-20H2,1-3H3,(H,31,35)/t21-,22-/m1/s1
InChIKeyVRIGZYLSUDTIFQ-FGZHOGPDSA-N
MW485.63 g/mol
LogP4.95
Rot. Bonds11

About N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide (PubChem CID 100637398) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
PubChem CID100637398
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H35N3O3/c1-4-21(2)31-29(35)22(3)32(20-18-23-11-6-5-7-12-23)27(34)17-10-19-33-26-16-9-14-24-13-8-15-25(28(24)26)30(33)36/h5-9,11-16,21-22H,4,10,17-20H2,1-3H3,(H,31,35)/t21-,22-/m1/s1
InChIKeyVRIGZYLSUDTIFQ-FGZHOGPDSA-N
XLogP4.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100725860
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide
CID 100632589
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
CID 132619009
(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651050
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 133225821
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132675636
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646079
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 133233770
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100582238
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100685555
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100741516

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide (CID 100637398) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide?
The InChIKey is VRIGZYLSUDTIFQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-21(2)31-29(35)22(3)32(20-18-23-11-6-5-7-12-23)27(34)17-10-19-33-26-16-9-14-24-13-8-15-25(28(24)26)30(33)36/h5-9,11-16,21-22H,4,10,17-20H2,1-3H3,(H,31,35)/t21-,22-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide?
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide has a molecular weight of 485.63 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 100637398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).