N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide

About N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide

N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide (PubChem CID 166684738) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
PubChem CID	166684738
Molecular Formula	C29H38N6O5
Molecular Weight	550.66 g/mol
Exact Mass	550.29
IUPAC Name	N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
SMILES	CC(C)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CCCCC1
InChI	InChI=1S/C29H38N6O5/c1-17(2)14-23(35-28(39)24-16-31-20-10-6-7-11-21(20)33-24)27(38)34-22(15-18-12-13-30-26(18)37)25(36)29(40)32-19-8-4-3-5-9-19/h6-7,10-11,16-19,22-23H,3-5,8-9,12-15H2,1-2H3,(H,30,37)(H,32,40)(H,34,38)(H,35,39)/t18-,22?,23-/m0/s1
InChIKey	GVMBETRIVLLUMS-DGCGVQPYSA-N
XLogP	1.80
TPSA	159.25 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide (CID 166684738) is N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide is CC(C)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CCCCC1.

What is the InChIKey of N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?

The InChIKey is GVMBETRIVLLUMS-DGCGVQPYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-17(2)14-23(35-28(39)24-16-31-20-10-6-7-11-21(20)33-24)27(38)34-22(15-18-12-13-30-26(18)37)25(36)29(40)32-19-8-4-3-5-9-19/h6-7,10-11,16-19,22-23H,3-5,8-9,12-15H2,1-2H3,(H,30,37)(H,32,40)(H,34,38)(H,35,39)/t18-,22?,23-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?

N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 1.80, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 166684738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).