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

C37H50ClN9O6 — CID 169110047

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

methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 169110047) has the molecular formula C37H50ClN9O6 and a molecular weight of 752.32 g/mol. Its IUPAC name is methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 169110047
• Molecular Formula: C37H50ClN9O6
• Molecular Weight: 752.32 g/mol
• Exact Mass: 751.36
• IUPAC Name: methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H50ClN9O6/c1-37(2,3)53-36(51)44-27(34(50)52-4)10-6-8-21-42-28(48)20-15-24-13-18-26(19-14-24)25-16-11-23(12-17-25)9-5-7-22-43-35(41)47-33(49)29-31(39)46-32(40)30(38)45-29/h11-14,16-19,27H,5-10,15,20-22H2,1-4H3,(H,42,48)(H,44,51)(H4,39,40,46)(H3,41,43,47,49)/t27-/m0/s1
• InChIKey: CPXBSQKTHKJCRY-MHZLTWQESA-N
• XLogP: 4.31
• TPSA: 239.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.32
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 169110047) is methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

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

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

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

The InChIKey is CPXBSQKTHKJCRY-MHZLTWQESA-N. The full InChI is InChI=1S/C37H50ClN9O6/c1-37(2,3)53-36(51)44-27(34(50)52-4)10-6-8-21-42-28(48)20-15-24-13-18-26(19-14-24)25-16-11-23(12-17-25)9-5-7-22-43-35(41)47-33(49)29-31(39)46-32(40)30(38)45-29/h11-14,16-19,27H,5-10,15,20-22H2,1-4H3,(H,42,48)(H,44,51)(H4,39,40,46)(H3,41,43,47,49)/t27-/m0/s1.

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

methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 752.32 g/mol, XLogP of 4.31, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 169110047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).