(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide

C40H53N8O11+ — CID 162533697

About (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide (PubChem CID 162533697) has the molecular formula C40H53N8O11+ and a molecular weight of 821.91 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide
• PubChem CID: 162533697
• Molecular Formula: C40H53N8O11+
• Molecular Weight: 821.91 g/mol
• Exact Mass: 821.38
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)C[N+]1=NC(=O)c2c(cccc2[N+](=O)[O-])C1=O)[C@H](C)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C40H52N8O11/c1-22(2)19-29(43-39(55)35(24(5)59-21-26-13-10-9-11-14-26)44-38(54)34(23(3)4)41-25(6)49)36(52)42-28(17-18-32(51)46(7)8)31(50)20-47-40(56)27-15-12-16-30(48(57)58)33(27)37(53)45-47/h9-16,22-24,28-29,34-35H,17-21H2,1-8H3,(H3-,41,42,43,44,49,52,54,55)/p+1/t24-,28-,29-,34-,35-/m0/s1
• InChIKey: JSCUONOPIAUYQL-AVJQSYAASA-O
• XLogP: 2.06
• TPSA: 255.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.91
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide (CID 162533697) is (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)C[N+]1=NC(=O)c2c(cccc2[N+](=O)[O-])C1=O)[C@H](C)OCc1ccccc1)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide?

The InChIKey is JSCUONOPIAUYQL-AVJQSYAASA-O. The full InChI is InChI=1S/C40H52N8O11/c1-22(2)19-29(43-39(55)35(24(5)59-21-26-13-10-9-11-14-26)44-38(54)34(23(3)4)41-25(6)49)36(52)42-28(17-18-32(51)46(7)8)31(50)20-47-40(56)27-15-12-16-30(48(57)58)33(27)37(53)45-47/h9-16,22-24,28-29,34-35H,17-21H2,1-8H3,(H3-,41,42,43,44,49,52,54,55)/p+1/t24-,28-,29-,34-,35-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide?

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide has a molecular weight of 821.91 g/mol, XLogP of 2.06, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-5-oxohexanamide is sourced from PubChem (CID 162533697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).