(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C28H35ClN8O5 — CID 86723286

About (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 86723286) has the molecular formula C28H35ClN8O5 and a molecular weight of 599.09 g/mol. Its IUPAC name is (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 86723286
• Molecular Formula: C28H35ClN8O5
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.24
• IUPAC Name: (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H35ClN8O5/c1-28(2,3)42-27(41)34-19(25(39)40)14-16-12-11-15(17-9-4-5-10-18(16)17)8-6-7-13-33-26(32)37-24(38)20-22(30)36-23(31)21(29)35-20/h4-5,9-12,19H,6-8,13-14H2,1-3H3,(H,34,41)(H,39,40)(H4,30,31,36)(H3,32,33,37,38)/t19-/m0/s1
• InChIKey: KKYFTQFZQYADQU-IBGZPJMESA-N
• XLogP: 3.04
• TPSA: 220.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 86723286) is (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is KKYFTQFZQYADQU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35ClN8O5/c1-28(2,3)42-27(41)34-19(25(39)40)14-16-12-11-15(17-9-4-5-10-18(16)17)8-6-7-13-33-26(32)37-24(38)20-22(30)36-23(31)21(29)35-20/h4-5,9-12,19H,6-8,13-14H2,1-3H3,(H,34,41)(H,39,40)(H4,30,31,36)(H3,32,33,37,38)/t19-/m0/s1.

What are the key properties of (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 599.09 g/mol, XLogP of 3.04, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 86723286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).