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

C20H31N5O4 — CID 118080579

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNCC(N)=O)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H31N5O4/c1-12(2)29-20(28)24-11-13(3)25(14(4)26)17-6-5-15(7-18(17)24)16(8-21)9-23-10-19(22)27/h5-7,12-13,16,23H,8-11,21H2,1-4H3,(H2,22,27)/t13-,16?/m0/s1
InChIKeyQZOSQSFFQKGXDM-KNVGNIICSA-N
MW405.50 g/mol
LogP0.91
Rot. Bonds7

About 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

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 (PubChem CID 118080579) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080579
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNCC(N)=O)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H31N5O4/c1-12(2)29-20(28)24-11-13(3)25(14(4)26)17-6-5-15(7-18(17)24)16(8-21)9-23-10-19(22)27/h5-7,12-13,16,23H,8-11,21H2,1-4H3,(H2,22,27)/t13-,16?/m0/s1
InChIKeyQZOSQSFFQKGXDM-KNVGNIICSA-N
XLogP0.91
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(C(CN)CNCC(N)=O)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is QZOSQSFFQKGXDM-KNVGNIICSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-12(2)29-20(28)24-11-13(3)25(14(4)26)17-6-5-15(7-18(17)24)16(8-21)9-23-10-19(22)27/h5-7,12-13,16,23H,8-11,21H2,1-4H3,(H2,22,27)/t13-,16?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.50 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118080579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).