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

C30H40ClN9O5 — CID 25031352

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 25031352) has the molecular formula C30H40ClN9O5 and a molecular weight of 642.16 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 25031352
• Molecular Formula: C30H40ClN9O5
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.28
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CC(CCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC[C@H](O)c1ccc(O)c(NC=O)c1
• InChI: InChI=1S/C30H40ClN9O5/c1-18(36-16-24(43)20-9-12-23(42)22(15-20)37-17-41)5-4-14-45-21-10-7-19(8-11-21)6-2-3-13-35-30(34)40-29(44)25-27(32)39-28(33)26(31)38-25/h7-12,15,17-18,24,36,42-43H,2-6,13-14,16H2,1H3,(H,37,41)(H4,32,33,39)(H3,34,35,40,44)/t18?,24-/m0/s1
• InChIKey: NSOVRZSCEDYACT-LUTIACGYSA-N
• XLogP: 2.51
• TPSA: 236.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 25031352) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC(CCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC[C@H](O)c1ccc(O)c(NC=O)c1.

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

The InChIKey is NSOVRZSCEDYACT-LUTIACGYSA-N. The full InChI is InChI=1S/C30H40ClN9O5/c1-18(36-16-24(43)20-9-12-23(42)22(15-20)37-17-41)5-4-14-45-21-10-7-19(8-11-21)6-2-3-13-35-30(34)40-29(44)25-27(32)39-28(33)26(31)38-25/h7-12,15,17-18,24,36,42-43H,2-6,13-14,16H2,1H3,(H,37,41)(H4,32,33,39)(H3,34,35,40,44)/t18?,24-/m0/s1.

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 642.16 g/mol, XLogP of 2.51, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 25031352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).