(2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide

C25H30N6O4 — CID 170191811

IUPAC(2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide
SMILESCc1ccc(NC(=O)NCc2ccc3nc(C)n([C@@H](CCC(=O)CN)C(N)=O)c(=O)c3c2)cc1C
InChIInChI=1S/C25H30N6O4/c1-14-4-6-18(10-15(14)2)30-25(35)28-13-17-5-8-21-20(11-17)24(34)31(16(3)29-21)22(23(27)33)9-7-19(32)12-26/h4-6,8,10-11,22H,7,9,12-13,26H2,1-3H3,(H2,27,33)(H2,28,30,35)/t22-/m0/s1
InChIKeyDEVWHGGZSMVLDA-QFIPXVFZSA-N
MW478.55 g/mol
LogP1.98
Rot. Bonds9

About (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide

(2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide (PubChem CID 170191811) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide
PubChem CID170191811
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name(2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide
SMILESCc1ccc(NC(=O)NCc2ccc3nc(C)n([C@@H](CCC(=O)CN)C(N)=O)c(=O)c3c2)cc1C
InChIInChI=1S/C25H30N6O4/c1-14-4-6-18(10-15(14)2)30-25(35)28-13-17-5-8-21-20(11-17)24(34)31(16(3)29-21)22(23(27)33)9-7-19(32)12-26/h4-6,8,10-11,22H,7,9,12-13,26H2,1-3H3,(H2,27,33)(H2,28,30,35)/t22-/m0/s1
InChIKeyDEVWHGGZSMVLDA-QFIPXVFZSA-N
XLogP1.98
TPSA162.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide?
The IUPAC name of (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide (CID 170191811) is (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide.
What is the SMILES notation for (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide?
The canonical SMILES for (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide is Cc1ccc(NC(=O)NCc2ccc3nc(C)n([C@@H](CCC(=O)CN)C(N)=O)c(=O)c3c2)cc1C.
What is the InChIKey of (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide?
The InChIKey is DEVWHGGZSMVLDA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-14-4-6-18(10-15(14)2)30-25(35)28-13-17-5-8-21-20(11-17)24(34)31(16(3)29-21)22(23(27)33)9-7-19(32)12-26/h4-6,8,10-11,22H,7,9,12-13,26H2,1-3H3,(H2,27,33)(H2,28,30,35)/t22-/m0/s1.
What are the key properties of (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide?
(2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide has a molecular weight of 478.55 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide is sourced from PubChem (CID 170191811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).