(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate

C23H21N4O5S- — CID 6574489

IUPAC(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate
SMILESCSC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]
InChIInChI=1S/C23H22N4O5S/c1-33-12-18(22(30)31)25-20(28)19(10-13-11-24-16-8-4-2-6-14(13)16)27-21(29)15-7-3-5-9-17(15)26-23(27)32/h2-9,11,18-19,24H,10,12H2,1H3,(H,25,28)(H,26,32)(H,30,31)/p-1/t18-,19+/m0/s1
InChIKeySDWVSIFDQKGCHO-RBUKOAKNSA-M
MW465.51 g/mol
LogP0.55
Rot. Bonds8

About (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate

(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate (PubChem CID 6574489) has the molecular formula C23H21N4O5S- and a molecular weight of 465.51 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate
PubChem CID6574489
Molecular FormulaC23H21N4O5S-
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Name(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate
SMILESCSC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]
InChIInChI=1S/C23H22N4O5S/c1-33-12-18(22(30)31)25-20(28)19(10-13-11-24-16-8-4-2-6-14(13)16)27-21(29)15-7-3-5-9-17(15)26-23(27)32/h2-9,11,18-19,24H,10,12H2,1H3,(H,25,28)(H,26,32)(H,30,31)/p-1/t18-,19+/m0/s1
InChIKeySDWVSIFDQKGCHO-RBUKOAKNSA-M
XLogP0.55
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoic acid
CID 6851373
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 4836744
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 29146333
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoic acid
CID 3746850
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 171138526
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
CID 7068675
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 4966819
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate?
The IUPAC name of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate (CID 6574489) is (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate?
The canonical SMILES for (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate is CSC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate?
The InChIKey is SDWVSIFDQKGCHO-RBUKOAKNSA-M. The full InChI is InChI=1S/C23H22N4O5S/c1-33-12-18(22(30)31)25-20(28)19(10-13-11-24-16-8-4-2-6-14(13)16)27-21(29)15-7-3-5-9-17(15)26-23(27)32/h2-9,11,18-19,24H,10,12H2,1H3,(H,25,28)(H,26,32)(H,30,31)/p-1/t18-,19+/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate?
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate has a molecular weight of 465.51 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 6574489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).