3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide

C30H40N8O3 — CID 142232535

About 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide

3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide (PubChem CID 142232535) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide
• PubChem CID: 142232535
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@@H](C)CC)c3)cnc(NC(C)C(C)C)c2=O)cc1
• InChI: InChI=1S/C30H40N8O3/c1-6-18(4)36-29(40)23-11-22(12-24(31)13-23)25-15-35-28(37-19(5)17(2)3)30(41)38(25)16-26(39)34-14-20-7-9-21(10-8-20)27(32)33/h7-13,15,17-19H,6,14,16,31H2,1-5H3,(H3,32,33)(H,34,39)(H,35,37)(H,36,40)/t18-,19?/m0/s1
• InChIKey: KPGUJNWLKFIGTE-OYKVQYDMSA-N
• XLogP: 3.08
• TPSA: 181.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide?

The IUPAC name of 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide (CID 142232535) is 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide.

What is the SMILES notation for 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide?

The canonical SMILES for 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@@H](C)CC)c3)cnc(NC(C)C(C)C)c2=O)cc1.

What is the InChIKey of 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide?

The InChIKey is KPGUJNWLKFIGTE-OYKVQYDMSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-6-18(4)36-29(40)23-11-22(12-24(31)13-23)25-15-35-28(37-19(5)17(2)3)30(41)38(25)16-26(39)34-14-20-7-9-21(10-8-20)27(32)33/h7-13,15,17-19H,6,14,16,31H2,1-5H3,(H3,32,33)(H,34,39)(H,35,37)(H,36,40)/t18-,19?/m0/s1.

What are the key properties of 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide?

3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide has a molecular weight of 560.70 g/mol, XLogP of 3.08, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide is sourced from PubChem (CID 142232535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).