propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

C28H29BrCl2N2O4 — CID 87583097

IUPACpropan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIInChI=1S/C28H29BrCl2N2O4/c1-16(2)37-27(36)21(33-24-23(29)25(34)28(24)13-4-3-5-14-28)15-17-9-11-18(12-10-17)32-26(35)22-19(30)7-6-8-20(22)31/h6-12,16,21,33H,3-5,13-15H2,1-2H3,(H,32,35)/t21-/m0/s1
InChIKeyMBIVVTDJFCAICK-NRFANRHFSA-N
MW608.36 g/mol
LogP6.84
Rot. Bonds8

About propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 87583097) has the molecular formula C28H29BrCl2N2O4 and a molecular weight of 608.36 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
PubChem CID87583097
Molecular FormulaC28H29BrCl2N2O4
Molecular Weight608.36 g/mol
Exact Mass606.07
IUPAC Namepropan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIInChI=1S/C28H29BrCl2N2O4/c1-16(2)37-27(36)21(33-24-23(29)25(34)28(24)13-4-3-5-14-28)15-17-9-11-18(12-10-17)32-26(35)22-19(30)7-6-8-20(22)31/h6-12,16,21,33H,3-5,13-15H2,1-2H3,(H,32,35)/t21-/m0/s1
InChIKeyMBIVVTDJFCAICK-NRFANRHFSA-N
XLogP6.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.36
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[(2-bromo-3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87582109
ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate
CID 87582387
(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20773532
ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 142698000
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 10303167
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid
CID 10886589
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide
CID 131724830
(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid
CID 87582062
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 87583097) is propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC1=C(Br)C(=O)C12CCCCC2.
What is the InChIKey of propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The InChIKey is MBIVVTDJFCAICK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29BrCl2N2O4/c1-16(2)37-27(36)21(33-24-23(29)25(34)28(24)13-4-3-5-14-28)15-17-9-11-18(12-10-17)32-26(35)22-19(30)7-6-8-20(22)31/h6-12,16,21,33H,3-5,13-15H2,1-2H3,(H,32,35)/t21-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 608.36 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 87583097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).