methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate

C38H54ClN9O9 — CID 169109677

About methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate (PubChem CID 169109677) has the molecular formula C38H54ClN9O9 and a molecular weight of 816.36 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate
• PubChem CID: 169109677
• Molecular Formula: C38H54ClN9O9
• Molecular Weight: 816.36 g/mol
• Exact Mass: 815.37
• IUPAC Name: methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
• InChI: InChI=1S/C38H54ClN9O9/c1-57-37(56)26(7-3-4-18-43-20-27(50)31(53)32(54)28(51)21-49)45-29(52)17-12-23-10-15-25(16-11-23)24-13-8-22(9-14-24)6-2-5-19-44-38(42)48-36(55)30-34(40)47-35(41)33(39)46-30/h8-11,13-16,26-28,31-32,43,49-51,53-54H,2-7,12,17-21H2,1H3,(H,45,52)(H4,40,41,47)(H3,42,44,48,55)/t26-,27-,28+,31+,32+/m0/s1
• InChIKey: ACPXGCMPCQIORI-IIYBCFIJSA-N
• XLogP: -0.19
• TPSA: 313.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.36
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	11
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 methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate?

The IUPAC name of methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate (CID 169109677) is methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate is COC(=O)[C@H](CCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.

What is the InChIKey of methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate?

The InChIKey is ACPXGCMPCQIORI-IIYBCFIJSA-N. The full InChI is InChI=1S/C38H54ClN9O9/c1-57-37(56)26(7-3-4-18-43-20-27(50)31(53)32(54)28(51)21-49)45-29(52)17-12-23-10-15-25(16-11-23)24-13-8-22(9-14-24)6-2-5-19-44-38(42)48-36(55)30-34(40)47-35(41)33(39)46-30/h8-11,13-16,26-28,31-32,43,49-51,53-54H,2-7,12,17-21H2,1H3,(H,45,52)(H4,40,41,47)(H3,42,44,48,55)/t26-,27-,28+,31+,32+/m0/s1.

What are the key properties of methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate?

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate has a molecular weight of 816.36 g/mol, XLogP of -0.19, 23 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate is sourced from PubChem (CID 169109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).