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

C29H31Cl2N3O3 — CID 100582238

IUPACN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C29H31Cl2N3O3/c1-4-18(2)32-28(36)19(3)34(17-21-13-14-22(30)16-24(21)31)26(35)12-7-15-33-25-11-6-9-20-8-5-10-23(27(20)25)29(33)37/h5-6,8-11,13-14,16,18-19H,4,7,12,15,17H2,1-3H3,(H,32,36)/t18-,19-/m1/s1
InChIKeyKAEQASFYTUZWPI-RTBURBONSA-N
MW540.49 g/mol
LogP6.22
Rot. Bonds10

About 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

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 (PubChem CID 100582238) has the molecular formula C29H31Cl2N3O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
PubChem CID100582238
Molecular FormulaC29H31Cl2N3O3
Molecular Weight540.49 g/mol
Exact Mass539.17
IUPAC NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C29H31Cl2N3O3/c1-4-18(2)32-28(36)19(3)34(17-21-13-14-22(30)16-24(21)31)26(35)12-7-15-33-25-11-6-9-20-8-5-10-23(27(20)25)29(33)37/h5-6,8-11,13-14,16,18-19H,4,7,12,15,17H2,1-3H3,(H,32,36)/t18-,19-/m1/s1
InChIKeyKAEQASFYTUZWPI-RTBURBONSA-N
XLogP6.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 133225821
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132629701
N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133150667
N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201446
N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678788
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554071
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100741516
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132633430
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
CID 132943303
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132679756
N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132727228
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 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?
The InChIKey is KAEQASFYTUZWPI-RTBURBONSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3/c1-4-18(2)32-28(36)19(3)34(17-21-13-14-22(30)16-24(21)31)26(35)12-7-15-33-25-11-6-9-20-8-5-10-23(27(20)25)29(33)37/h5-6,8-11,13-14,16,18-19H,4,7,12,15,17H2,1-3H3,(H,32,36)/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.49 g/mol, XLogP of 6.22, 10 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]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 100582238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).