(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide

C28H31N3O3 — CID 100632589

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-4-19(2)29-27(33)20(3)30(17-16-21-10-6-5-7-11-21)25(32)18-31-24-15-9-13-22-12-8-14-23(26(22)24)28(31)34/h5-15,19-20H,4,16-18H2,1-3H3,(H,29,33)/t19-,20+/m0/s1
InChIKeyBMDYQSVLDFPDOT-VQTJNVASSA-N
MW457.57 g/mol
LogP4.17
Rot. Bonds9

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100632589) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100632589
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-4-19(2)29-27(33)20(3)30(17-16-21-10-6-5-7-11-21)25(32)18-31-24-15-9-13-22-12-8-14-23(26(22)24)28(31)34/h5-15,19-20H,4,16-18H2,1-3H3,(H,29,33)/t19-,20+/m0/s1
InChIKeyBMDYQSVLDFPDOT-VQTJNVASSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100646679
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100545064
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554071
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-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100604214
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100587280
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133234013
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133227578
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100712146
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100692810
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100702966

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide (CID 100632589) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is BMDYQSVLDFPDOT-VQTJNVASSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-19(2)29-27(33)20(3)30(17-16-21-10-6-5-7-11-21)25(32)18-31-24-15-9-13-22-12-8-14-23(26(22)24)28(31)34/h5-15,19-20H,4,16-18H2,1-3H3,(H,29,33)/t19-,20+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 457.57 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100632589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).