3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide

C38H47ClN8O7 — CID 58100061

About 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide

3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide (PubChem CID 58100061) has the molecular formula C38H47ClN8O7 and a molecular weight of 763.30 g/mol. Its IUPAC name is 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide
• PubChem CID: 58100061
• Molecular Formula: C38H47ClN8O7
• Molecular Weight: 763.30 g/mol
• Exact Mass: 762.33
• IUPAC Name: 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide
• SMILES: Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CCCCN(C[C@H](O)c3ccc(O)c(O)c3)C[C@H](O)c3ccc(O)c(NC=O)c3)cc2)nc1Cl
• InChI: InChI=1S/C38H47ClN8O7/c1-23-35(39)45-34(36(40)44-23)37(54)46-38(41)42-16-4-2-6-24-8-10-25(11-9-24)7-3-5-17-47(21-33(53)27-13-15-30(50)31(51)19-27)20-32(52)26-12-14-29(49)28(18-26)43-22-48/h8-15,18-19,22,32-33,49-53H,2-7,16-17,20-21H2,1H3,(H2,40,44)(H,43,48)(H3,41,42,46,54)/t32-,33-/m0/s1
• InChIKey: SDGOYXAZENITGJ-LQJZCPKCSA-N
• XLogP: 3.87
• TPSA: 252.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.30
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide (CID 58100061) is 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CCCCN(C[C@H](O)c3ccc(O)c(O)c3)C[C@H](O)c3ccc(O)c(NC=O)c3)cc2)nc1Cl.

What is the InChIKey of 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide?

The InChIKey is SDGOYXAZENITGJ-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H47ClN8O7/c1-23-35(39)45-34(36(40)44-23)37(54)46-38(41)42-16-4-2-6-24-8-10-25(11-9-24)7-3-5-17-47(21-33(53)27-13-15-30(50)31(51)19-27)20-32(52)26-12-14-29(49)28(18-26)43-22-48/h8-15,18-19,22,32-33,49-53H,2-7,16-17,20-21H2,1H3,(H2,40,44)(H,43,48)(H3,41,42,46,54)/t32-,33-/m0/s1.

What are the key properties of 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide?

3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 763.30 g/mol, XLogP of 3.87, 19 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 58100061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).