propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H37N5O4 — CID 118320858

IUPACpropan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C(CN)CNCC(=O)N(C)C)cc21
InChIInChI=1S/C24H37N5O4/c1-15(2)33-24(32)28-14-16(3)29(23(31)17-6-7-17)20-9-8-18(10-21(20)28)19(11-25)12-26-13-22(30)27(4)5/h8-10,15-17,19,26H,6-7,11-14,25H2,1-5H3/t16-,19?/m0/s1
InChIKeyGJTHFRFDHGNPSA-UCFFOFKASA-N
MW459.59 g/mol
LogP1.90
Rot. Bonds8

About propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118320858) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118320858
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Namepropan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C(CN)CNCC(=O)N(C)C)cc21
InChIInChI=1S/C24H37N5O4/c1-15(2)33-24(32)28-14-16(3)29(23(31)17-6-7-17)20-9-8-18(10-21(20)28)19(11-25)12-26-13-22(30)27(4)5/h8-10,15-17,19,26H,6-7,11-14,25H2,1-5H3/t16-,19?/m0/s1
InChIKeyGJTHFRFDHGNPSA-UCFFOFKASA-N
XLogP1.90
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320838
propan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080579
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340985
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320934
propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320829
1-[(2S)-6-[1-amino-3-[(2-amino-4-hydroxypentyl)amino]propan-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122532017
[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
CID 122526213
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 160978888
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846792
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146340678
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 139393696
(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
CID 118321110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118320858) is propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C(CN)CNCC(=O)N(C)C)cc21.
What is the InChIKey of propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is GJTHFRFDHGNPSA-UCFFOFKASA-N. The full InChI is InChI=1S/C24H37N5O4/c1-15(2)33-24(32)28-14-16(3)29(23(31)17-6-7-17)20-9-8-18(10-21(20)28)19(11-25)12-26-13-22(30)27(4)5/h8-10,15-17,19,26H,6-7,11-14,25H2,1-5H3/t16-,19?/m0/s1.
What are the key properties of propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118320858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).