(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide

C20H29BrN6O4 — CID 66742501

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide (PubChem CID 66742501) has the molecular formula C20H29BrN6O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide.

Molecular Properties

• Compound Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
• PubChem CID: 66742501
• Molecular Formula: C20H29BrN6O4
• Molecular Weight: 497.39 g/mol
• Exact Mass: 496.14
• IUPAC Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
• SMILES: CC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)/C=C/c1ccc(Br)cc1
• InChI: InChI=1S/C20H29BrN6O4/c1-14(2)11-13-23-19(29)17(4-3-12-24-20(22)26-27(30)31)25-18(28)10-7-15-5-8-16(21)9-6-15/h5-10,14,17H,3-4,11-13H2,1-2H3,(H,23,29)(H,25,28)(H3,22,24,26)/b10-7+/t17-/m0/s1
• InChIKey: ILZJFILEJYBEGE-JEJOPICUSA-N
• XLogP: 1.99
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.39
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?

The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide (CID 66742501) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide.

What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?

The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide is CC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)/C=C/c1ccc(Br)cc1.

What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?

The InChIKey is ILZJFILEJYBEGE-JEJOPICUSA-N. The full InChI is InChI=1S/C20H29BrN6O4/c1-14(2)11-13-23-19(29)17(4-3-12-24-20(22)26-27(30)31)25-18(28)10-7-15-5-8-16(21)9-6-15/h5-10,14,17H,3-4,11-13H2,1-2H3,(H,23,29)(H,25,28)(H3,22,24,26)/b10-7+/t17-/m0/s1.

What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide has a molecular weight of 497.39 g/mol, XLogP of 1.99, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide is sourced from PubChem (CID 66742501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).