3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride

C28H38Cl2N8O5 — CID 159990700

About 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride

3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride (PubChem CID 159990700) has the molecular formula C28H38Cl2N8O5 and a molecular weight of 637.57 g/mol. Its IUPAC name is 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride
• PubChem CID: 159990700
• Molecular Formula: C28H38Cl2N8O5
• Molecular Weight: 637.57 g/mol
• Exact Mass: 636.23
• IUPAC Name: 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1cc(O)c(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@@H](C)CC)c3)cnc(NC(C)C)c2=O)c(O)c1
• InChI: InChI=1S/C28H36N8O5.2ClH/c1-5-15(4)35-27(40)18-6-16(7-19(29)8-18)21-12-33-26(34-14(2)3)28(41)36(21)13-24(39)32-11-20-22(37)9-17(25(30)31)10-23(20)38;;/h6-10,12,14-15,37-38H,5,11,13,29H2,1-4H3,(H3,30,31)(H,32,39)(H,33,34)(H,35,40);2*1H/t15-;;/m0../s1
• InChIKey: FTOWEVOKASDOTH-CKUXDGONSA-N
• XLogP: 2.70
• TPSA: 221.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride?

The IUPAC name of 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride (CID 159990700) is 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride.

What is the SMILES notation for 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride?

The canonical SMILES for 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cc(O)c(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@@H](C)CC)c3)cnc(NC(C)C)c2=O)c(O)c1.

What is the InChIKey of 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride?

The InChIKey is FTOWEVOKASDOTH-CKUXDGONSA-N. The full InChI is InChI=1S/C28H36N8O5.2ClH/c1-5-15(4)35-27(40)18-6-16(7-19(29)8-18)21-12-33-26(34-14(2)3)28(41)36(21)13-24(39)32-11-20-22(37)9-17(25(30)31)10-23(20)38;;/h6-10,12,14-15,37-38H,5,11,13,29H2,1-4H3,(H3,30,31)(H,32,39)(H,33,34)(H,35,40);2*1H/t15-;;/m0../s1.

What are the key properties of 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride?

3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride has a molecular weight of 637.57 g/mol, XLogP of 2.70, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 159990700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).