propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate

C27H22Cl2IN3O5 — CID 91470365

IUPACpropan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccc(I)cc3c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H22Cl2IN3O5/c1-14(2)38-26(36)22(31-24(34)23-19(28)4-3-5-20(23)29)12-15-6-9-17(10-7-15)33-25(35)18-13-16(30)8-11-21(18)32-27(33)37/h3-11,13-14,22H,12H2,1-2H3,(H,31,34)(H,32,37)/t22-/m0/s1
InChIKeyOFACSKMOLIJGJW-QFIPXVFZSA-N
MW666.30 g/mol
LogP4.88
Rot. Bonds7

About propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate

propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate (PubChem CID 91470365) has the molecular formula C27H22Cl2IN3O5 and a molecular weight of 666.30 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate
PubChem CID91470365
Molecular FormulaC27H22Cl2IN3O5
Molecular Weight666.30 g/mol
Exact Mass665.00
IUPAC Namepropan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccc(I)cc3c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H22Cl2IN3O5/c1-14(2)38-26(36)22(31-24(34)23-19(28)4-3-5-20(23)29)12-15-6-9-17(10-7-15)33-25(35)18-13-16(30)8-11-21(18)32-27(33)37/h3-11,13-14,22H,12H2,1-2H3,(H,31,34)(H,32,37)/t22-/m0/s1
InChIKeyOFACSKMOLIJGJW-QFIPXVFZSA-N
XLogP4.88
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.30
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid
CID 87651433
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate
CID 154544388
propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 59679376
propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate
CID 143067432
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
propan-2-yl (2S)-3-(4-hydroxyphenyl)-2-[(4-methyl-1H-indole-2-carbonyl)amino]propanoate
CID 171677042
[3-chloro-2-[[(2S)-3-[4-(6-hydroxy-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]chloranium
CID 143067371
methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86760630
2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 10218084
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(1-trimethylsilylethoxycarbonyl)quinazolin-3-yl]phenyl]propanoic acid
CID 69203635

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate (CID 91470365) is propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccc(I)cc3c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate?
The InChIKey is OFACSKMOLIJGJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22Cl2IN3O5/c1-14(2)38-26(36)22(31-24(34)23-19(28)4-3-5-20(23)29)12-15-6-9-17(10-7-15)33-25(35)18-13-16(30)8-11-21(18)32-27(33)37/h3-11,13-14,22H,12H2,1-2H3,(H,31,34)(H,32,37)/t22-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate?
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate has a molecular weight of 666.30 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate is sourced from PubChem (CID 91470365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).