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

C31H51ClN12O8 — CID 130423078

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 130423078) has the molecular formula C31H51ClN12O8 and a molecular weight of 755.28 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 130423078
• Molecular Formula: C31H51ClN12O8
• Molecular Weight: 755.28 g/mol
• Exact Mass: 754.36
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: NC(N)=NCCCC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
• InChI: InChI=1S/C31H51ClN12O8/c32-25-27(34)43-26(33)22(42-25)29(51)44-31(37)40-12-3-1-5-17-7-9-18(10-8-17)52-14-13-38-28(50)19(6-2-4-11-39-30(35)36)41-15-20(46)23(48)24(49)21(47)16-45/h7-10,19-21,23-24,41,45-49H,1-6,11-16H2,(H,38,50)(H4,33,34,43)(H4,35,36,39)(H3,37,40,44,51)/t19-,20-,21+,23+,24+/m0/s1
• InChIKey: BALBASVMKNTEPS-BRUFLCKMSA-N
• XLogP: -3.31
• TPSA: 361.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.28
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 130423078) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is NC(N)=NCCCC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.

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

The InChIKey is BALBASVMKNTEPS-BRUFLCKMSA-N. The full InChI is InChI=1S/C31H51ClN12O8/c32-25-27(34)43-26(33)22(42-25)29(51)44-31(37)40-12-3-1-5-17-7-9-18(10-8-17)52-14-13-38-28(50)19(6-2-4-11-39-30(35)36)41-15-20(46)23(48)24(49)21(47)16-45/h7-10,19-21,23-24,41,45-49H,1-6,11-16H2,(H,38,50)(H4,33,34,43)(H4,35,36,39)(H3,37,40,44,51)/t19-,20-,21+,23+,24+/m0/s1.

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 755.28 g/mol, XLogP of -3.31, 23 rotatable bonds, 13 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-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 130423078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).