N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide

About N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide

N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide (PubChem CID 166684830) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide
PubChem CID	166684830
Molecular Formula	C33H38N6O5
Molecular Weight	598.70 g/mol
Exact Mass	598.29
IUPAC Name	N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide
SMILES	O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2n1
InChI	InChI=1S/C33H38N6O5/c40-29(33(44)36-19-22-11-5-2-6-12-22)26(18-23-15-16-34-30(23)41)38-31(42)27(17-21-9-3-1-4-10-21)39-32(43)28-20-35-24-13-7-8-14-25(24)37-28/h2,5-8,11-14,20-21,23,26-27H,1,3-4,9-10,15-19H2,(H,34,41)(H,36,44)(H,38,42)(H,39,43)/t23-,26?,27-/m0/s1
InChIKey	OROLUKUKJLOIFS-BBDOPMDFSA-N
XLogP	2.60
TPSA	159.25 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	2.60
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-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide (CID 166684830) is N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide is O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2n1.

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

The InChIKey is OROLUKUKJLOIFS-BBDOPMDFSA-N. The full InChI is InChI=1S/C33H38N6O5/c40-29(33(44)36-19-22-11-5-2-6-12-22)26(18-23-15-16-34-30(23)41)38-31(42)27(17-21-9-3-1-4-10-21)39-32(43)28-20-35-24-13-7-8-14-25(24)37-28/h2,5-8,11-14,20-21,23,26-27H,1,3-4,9-10,15-19H2,(H,34,41)(H,36,44)(H,38,42)(H,39,43)/t23-,26?,27-/m0/s1.

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

N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 2.60, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 166684830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).