3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C39H56ClN7O12 — CID 177101883

About 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 177101883) has the molecular formula C39H56ClN7O12 and a molecular weight of 850.37 g/mol. Its IUPAC name is 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 177101883
• Molecular Formula: C39H56ClN7O12
• Molecular Weight: 850.37 g/mol
• Exact Mass: 849.37
• IUPAC Name: 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: NC(=O)c1nc(Cl)cnc1/C(N)=N/CCCCc1ccc(-c2ccc(CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1
• InChI: InChI=1S/C39H56ClN7O12/c40-30-17-45-32(33(46-30)39(42)59)38(41)44-14-2-1-3-22-4-9-24(10-5-22)25-11-6-23(7-12-25)8-13-31(54)43-15-16-47(18-26(50)34(55)36(57)28(52)20-48)19-27(51)35(56)37(58)29(53)21-49/h4-7,9-12,17,26-29,34-37,48-53,55-58H,1-3,8,13-16,18-21H2,(H2,41,44)(H2,42,59)(H,43,54)/t26-,27-,28+,29+,34+,35+,36+,37+/m0/s1
• InChIKey: XHXQSABLUZPPDP-WETJALODSA-N
• XLogP: -3.15
• TPSA: 341.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.37
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 177101883) is 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(=O)c1nc(Cl)cnc1/C(N)=N/CCCCc1ccc(-c2ccc(CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1.

What is the InChIKey of 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is XHXQSABLUZPPDP-WETJALODSA-N. The full InChI is InChI=1S/C39H56ClN7O12/c40-30-17-45-32(33(46-30)39(42)59)38(41)44-14-2-1-3-22-4-9-24(10-5-22)25-11-6-23(7-12-25)8-13-31(54)43-15-16-47(18-26(50)34(55)36(57)28(52)20-48)19-27(51)35(56)37(58)29(53)21-49/h4-7,9-12,17,26-29,34-37,48-53,55-58H,1-3,8,13-16,18-21H2,(H2,41,44)(H2,42,59)(H,43,54)/t26-,27-,28+,29+,34+,35+,36+,37+/m0/s1.

What are the key properties of 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 850.37 g/mol, XLogP of -3.15, 26 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 177101883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).