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

C30H49ClN8O7 — CID 142726946

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

N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 142726946) has the molecular formula C30H49ClN8O7 and a molecular weight of 669.22 g/mol. Its IUPAC name is N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 142726946
• Molecular Formula: C30H49ClN8O7
• Molecular Weight: 669.22 g/mol
• Exact Mass: 668.34
• IUPAC Name: N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCCCCCN(CCOc1ccc(CC(Cl)C(N)(N)C/N=C(\N)NC(=O)c2cnccn2)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C30H49ClN8O7/c1-2-3-4-5-12-39(17-23(41)26(43)27(44)24(42)18-40)13-14-46-21-8-6-20(7-9-21)15-25(31)30(33,34)19-37-29(32)38-28(45)22-16-35-10-11-36-22/h6-11,16,23-27,40-44H,2-5,12-15,17-19,33-34H2,1H3,(H3,32,37,38,45)/t23-,24+,25?,26+,27+/m0/s1
• InChIKey: KRRIKWPRGQTCQC-PCYRLFEISA-N
• XLogP: -1.32
• TPSA: 258.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.22
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 142726946) is N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCCCCCN(CCOc1ccc(CC(Cl)C(N)(N)C/N=C(\N)NC(=O)c2cnccn2)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

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

The InChIKey is KRRIKWPRGQTCQC-PCYRLFEISA-N. The full InChI is InChI=1S/C30H49ClN8O7/c1-2-3-4-5-12-39(17-23(41)26(43)27(44)24(42)18-40)13-14-46-21-8-6-20(7-9-21)15-25(31)30(33,34)19-37-29(32)38-28(45)22-16-35-10-11-36-22/h6-11,16,23-27,40-44H,2-5,12-15,17-19,33-34H2,1H3,(H3,32,37,38,45)/t23-,24+,25?,26+,27+/m0/s1.

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

N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 669.22 g/mol, XLogP of -1.32, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[2,2-diamino-3-chloro-4-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 142726946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).