3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C26H41ClN8O5 — CID 142276310

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 142276310) has the molecular formula C26H41ClN8O5 and a molecular weight of 581.12 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 142276310
• Molecular Formula: C26H41ClN8O5
• Molecular Weight: 581.12 g/mol
• Exact Mass: 580.29
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: C[C@@H](O)CCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CC[C@H](O)CO
• InChI: InChI=1S/C26H41ClN8O5/c1-17(37)9-12-35(13-10-19(38)16-36)14-15-40-20-7-5-18(6-8-20)4-2-3-11-31-26(30)34-25(39)21-23(28)33-24(29)22(27)32-21/h5-8,17,19,36-38H,2-4,9-16H2,1H3,(H4,28,29,33)(H3,30,31,34,39)/t17-,19+/m1/s1
• InChIKey: JBQGCTZTBYKPQQ-MJGOQNOKSA-N
• XLogP: 0.56
• TPSA: 218.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.12
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 142276310) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@@H](O)CCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CC[C@H](O)CO.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is JBQGCTZTBYKPQQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H41ClN8O5/c1-17(37)9-12-35(13-10-19(38)16-36)14-15-40-20-7-5-18(6-8-20)4-2-3-11-31-26(30)34-25(39)21-23(28)33-24(29)22(27)32-21/h5-8,17,19,36-38H,2-4,9-16H2,1H3,(H4,28,29,33)(H3,30,31,34,39)/t17-,19+/m1/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 581.12 g/mol, XLogP of 0.56, 17 rotatable bonds, 7 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-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 142276310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).