[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate

C26H34N6O7 — CID 87431525

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate (PubChem CID 87431525) has the molecular formula C26H34N6O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate
• PubChem CID: 87431525
• Molecular Formula: C26H34N6O7
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate
• SMILES: CN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc(N=O)cc2)cc1)C(C)C
• InChI: InChI=1S/C26H34N6O7/c1-16(2)22(28-3)24(34)31-21(5-4-14-29-25(27)35)23(33)30-18-8-6-17(7-9-18)15-38-26(36)39-20-12-10-19(32-37)11-13-20/h6-13,16,21-22,28H,4-5,14-15H2,1-3H3,(H,30,33)(H,31,34)(H3,27,29,35)/t21-,22-/m0/s1
• InChIKey: HMZQYBJCWJOHNS-VXKWHMMOSA-N
• XLogP: 2.92
• TPSA: 190.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate (CID 87431525) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate is CN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc(N=O)cc2)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate?

The InChIKey is HMZQYBJCWJOHNS-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34N6O7/c1-16(2)22(28-3)24(34)31-21(5-4-14-29-25(27)35)23(33)30-18-8-6-17(7-9-18)15-38-26(36)39-20-12-10-19(32-37)11-13-20/h6-13,16,21-22,28H,4-5,14-15H2,1-3H3,(H,30,33)(H,31,34)(H3,27,29,35)/t21-,22-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate has a molecular weight of 542.59 g/mol, XLogP of 2.92, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate is sourced from PubChem (CID 87431525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).