methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate

C40H56ClN9O9 — CID 169109760

About methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate (PubChem CID 169109760) has the molecular formula C40H56ClN9O9 and a molecular weight of 842.39 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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate.

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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate
• PubChem CID: 169109760
• Molecular Formula: C40H56ClN9O9
• Molecular Weight: 842.39 g/mol
• Exact Mass: 841.39
• IUPAC Name: methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate
• SMILES: COC(=O)[C@H](CC1CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
• InChI: InChI=1S/C40H56ClN9O9/c1-59-39(58)28(20-25-15-18-50(19-16-25)21-29(52)33(55)34(56)30(53)22-51)46-31(54)14-9-24-7-12-27(13-8-24)26-10-5-23(6-11-26)4-2-3-17-45-40(44)49-38(57)32-36(42)48-37(43)35(41)47-32/h5-8,10-13,25,28-30,33-34,51-53,55-56H,2-4,9,14-22H2,1H3,(H,46,54)(H4,42,43,48)(H3,44,45,49,57)/t28-,29-,30+,33+,34+/m0/s1
• InChIKey: VMYLTLVHUHTHIC-AULGTSCNSA-N
• XLogP: 0.16
• TPSA: 305.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.39
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	10
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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate?

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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate (CID 169109760) is methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate.

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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate?

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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate is COC(=O)[C@H](CC1CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1)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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate?

The InChIKey is VMYLTLVHUHTHIC-AULGTSCNSA-N. The full InChI is InChI=1S/C40H56ClN9O9/c1-59-39(58)28(20-25-15-18-50(19-16-25)21-29(52)33(55)34(56)30(53)22-51)46-31(54)14-9-24-7-12-27(13-8-24)26-10-5-23(6-11-26)4-2-3-17-45-40(44)49-38(57)32-36(42)48-37(43)35(41)47-32/h5-8,10-13,25,28-30,33-34,51-53,55-56H,2-4,9,14-22H2,1H3,(H,46,54)(H4,42,43,48)(H3,44,45,49,57)/t28-,29-,30+,33+,34+/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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate?

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate has a molecular weight of 842.39 g/mol, XLogP of 0.16, 20 rotatable bonds, 10 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]-3-[1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 169109760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).