(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid

C30H28Cl2N6O4 — CID 166818117

IUPAC(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC[C@H](NC(=O)c1c(Cl)ccc(Nc2ncc3ccccc3n2)c1Cl)C(=O)O)[C@@H]1CCc2ccccc21
InChIInChI=1S/C30H28Cl2N6O4/c1-16(19-11-10-17-6-2-4-8-20(17)19)35-30(42)34-15-24(28(40)41)36-27(39)25-21(31)12-13-23(26(25)32)38-29-33-14-18-7-3-5-9-22(18)37-29/h2-9,12-14,16,19,24H,10-11,15H2,1H3,(H,36,39)(H,40,41)(H,33,37,38)(H2,34,35,42)/t16?,19-,24-/m0/s1
InChIKeyVOFSRRPQQMVOAF-VFIQJOBRSA-N
MW607.50 g/mol
LogP5.28
Rot. Bonds9

About (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid

(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid (PubChem CID 166818117) has the molecular formula C30H28Cl2N6O4 and a molecular weight of 607.50 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid
PubChem CID166818117
Molecular FormulaC30H28Cl2N6O4
Molecular Weight607.50 g/mol
Exact Mass606.15
IUPAC Name(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC[C@H](NC(=O)c1c(Cl)ccc(Nc2ncc3ccccc3n2)c1Cl)C(=O)O)[C@@H]1CCc2ccccc21
InChIInChI=1S/C30H28Cl2N6O4/c1-16(19-11-10-17-6-2-4-8-20(17)19)35-30(42)34-15-24(28(40)41)36-27(39)25-21(31)12-13-23(26(25)32)38-29-33-14-18-7-3-5-9-22(18)37-29/h2-9,12-14,16,19,24H,10-11,15H2,1H3,(H,36,39)(H,40,41)(H,33,37,38)(H2,34,35,42)/t16?,19-,24-/m0/s1
InChIKeyVOFSRRPQQMVOAF-VFIQJOBRSA-N
XLogP5.28
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035647
(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035531
2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035829
(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[2,6-dichloro-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;(2S)-2-[[2-chloro-4-[(2-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;bis((2S)-2-[[2,6-dichloro-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid);(2S)-2-[[2,6-dichloro-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]-3-[(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)carbamoylamino]propanoic acid;(2S)-2-[[2,6-dichloro-3-(3-phenylpropanoylamino)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[2,6-dichloro-3-(3-phenylpropylamino)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 167609653
2-(quinazolin-2-ylamino)butanedioic acid
CID 114788634
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate
CID 166818124
methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate
CID 167590556
(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035689
2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 170162140
N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide
CID 157035669
(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167674096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid (CID 166818117) is (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid is CC(NC(=O)NC[C@H](NC(=O)c1c(Cl)ccc(Nc2ncc3ccccc3n2)c1Cl)C(=O)O)[C@@H]1CCc2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid?
The InChIKey is VOFSRRPQQMVOAF-VFIQJOBRSA-N. The full InChI is InChI=1S/C30H28Cl2N6O4/c1-16(19-11-10-17-6-2-4-8-20(17)19)35-30(42)34-15-24(28(40)41)36-27(39)25-21(31)12-13-23(26(25)32)38-29-33-14-18-7-3-5-9-22(18)37-29/h2-9,12-14,16,19,24H,10-11,15H2,1H3,(H,36,39)(H,40,41)(H,33,37,38)(H2,34,35,42)/t16?,19-,24-/m0/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid?
(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid has a molecular weight of 607.50 g/mol, XLogP of 5.28, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 166818117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).