3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C28H45ClN8O10 — CID 10175639

About 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 10175639) has the molecular formula C28H45ClN8O10 and a molecular weight of 689.17 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 10175639
• Molecular Formula: C28H45ClN8O10
• Molecular Weight: 689.17 g/mol
• Exact Mass: 688.29
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(OCCN(C[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@H](O)[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C28H45ClN8O10/c29-24-26(31)35-25(30)21(34-24)27(46)36-28(32)33-8-2-1-3-15-4-6-16(7-5-15)47-10-9-37(11-17(40)22(44)19(42)13-38)12-18(41)23(45)20(43)14-39/h4-7,17-20,22-23,38-45H,1-3,8-14H2,(H4,30,31,35)(H3,32,33,36,46)/t17-,18-,19-,20-,22+,23+/m1/s1
• InChIKey: MPOSAMHLYZCMTB-HUCDYXQFSA-N
• XLogP: -3.81
• TPSA: 319.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.17
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	12
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 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 10175639) is 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCCN(C[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@H](O)[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

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

The InChIKey is MPOSAMHLYZCMTB-HUCDYXQFSA-N. The full InChI is InChI=1S/C28H45ClN8O10/c29-24-26(31)35-25(30)21(34-24)27(46)36-28(32)33-8-2-1-3-15-4-6-16(7-5-15)47-10-9-37(11-17(40)22(44)19(42)13-38)12-18(41)23(45)20(43)14-39/h4-7,17-20,22-23,38-45H,1-3,8-14H2,(H4,30,31,35)(H3,32,33,36,46)/t17-,18-,19-,20-,22+,23+/m1/s1.

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

3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 689.17 g/mol, XLogP of -3.81, 20 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 10175639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).