3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C45H66ClN9O9 — CID 169109887

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169109887) has the molecular formula C45H66ClN9O9 and a molecular weight of 912.53 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-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-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 169109887
• Molecular Formula: C45H66ClN9O9
• Molecular Weight: 912.53 g/mol
• Exact Mass: 911.47
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-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(=O)C(C)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C45H66ClN9O9/c1-3-4-5-9-24-55(26-34(58)39(62)40(63)35(59)27-56)25-10-7-12-33(38(61)28(2)57)51-36(60)22-17-30-15-20-32(21-16-30)31-18-13-29(14-19-31)11-6-8-23-50-45(49)54-44(64)37-42(47)53-43(48)41(46)52-37/h13-16,18-21,33-35,39-40,56,58-59,62-63H,3-12,17,22-27H2,1-2H3,(H,51,60)(H4,47,48,53)(H3,49,50,54,64)/t33-,34-,35+,39+,40+/m0/s1
• InChIKey: PPRZNQPFUWMNLO-TUNHJWCPSA-N
• XLogP: 2.09
• TPSA: 312.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.53
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-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-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169109887) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-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-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-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-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-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(=O)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-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is PPRZNQPFUWMNLO-TUNHJWCPSA-N. The full InChI is InChI=1S/C45H66ClN9O9/c1-3-4-5-9-24-55(26-34(58)39(62)40(63)35(59)27-56)25-10-7-12-33(38(61)28(2)57)51-36(60)22-17-30-15-20-32(21-16-30)31-18-13-29(14-19-31)11-6-8-23-50-45(49)54-44(64)37-42(47)53-43(48)41(46)52-37/h13-16,18-21,33-35,39-40,56,58-59,62-63H,3-12,17,22-27H2,1-2H3,(H,51,60)(H4,47,48,53)(H3,49,50,54,64)/t33-,34-,35+,39+,40+/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 912.53 g/mol, XLogP of 2.09, 29 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(4S)-8-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2,3-dioxooctan-4-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169109887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).