3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C44H66ClN9O8 — CID 176509288

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 176509288) has the molecular formula C44H66ClN9O8 and a molecular weight of 884.52 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 176509288
• Molecular Formula: C44H66ClN9O8
• Molecular Weight: 884.52 g/mol
• Exact Mass: 883.47
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCCCCCN(CCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(C)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C44H66ClN9O8/c1-3-4-5-9-24-54(26-34(57)38(60)39(61)35(58)27-55)25-10-7-12-33(28(2)56)50-36(59)22-17-30-15-20-32(21-16-30)31-18-13-29(14-19-31)11-6-8-23-49-44(48)53-43(62)37-41(46)52-42(47)40(45)51-37/h13-16,18-21,33-35,38-39,55,57-58,60-61H,3-12,17,22-27H2,1-2H3,(H,50,59)(H4,46,47,52)(H3,48,49,53,62)/t33-,34-,35+,38+,39+/m0/s1
• InChIKey: PFDIQOOLYWXREB-QHSGCDFJSA-N
• XLogP: 2.52
• TPSA: 295.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.52
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 176509288) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCCCCCN(CCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(C)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is PFDIQOOLYWXREB-QHSGCDFJSA-N. The full InChI is InChI=1S/C44H66ClN9O8/c1-3-4-5-9-24-54(26-34(57)38(60)39(61)35(58)27-55)25-10-7-12-33(28(2)56)50-36(59)22-17-30-15-20-32(21-16-30)31-18-13-29(14-19-31)11-6-8-23-49-44(48)53-43(62)37-41(46)52-42(47)40(45)51-37/h13-16,18-21,33-35,38-39,55,57-58,60-61H,3-12,17,22-27H2,1-2H3,(H,50,59)(H4,46,47,52)(H3,48,49,53,62)/t33-,34-,35+,38+,39+/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 884.52 g/mol, XLogP of 2.52, 28 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 176509288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).