(2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C20H32N6O5S2 — CID 14583357

About (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 14583357) has the molecular formula C20H32N6O5S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 14583357
• Molecular Formula: C20H32N6O5S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.19
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CSSc1ncccc1[N+](=O)[O-])C(N)=O
• InChI: InChI=1S/C20H32N6O5S2/c1-11(2)8-13(21)18(28)24-14(9-12(3)4)19(29)25-15(17(22)27)10-32-33-20-16(26(30)31)6-5-7-23-20/h5-7,11-15H,8-10,21H2,1-4H3,(H2,22,27)(H,24,28)(H,25,29)/t13-,14-,15-/m0/s1
• InChIKey: VKMVFZNGCGYXKL-KKUMJFAQSA-N
• XLogP: 1.60
• TPSA: 183.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 14583357) is (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CSSc1ncccc1[N+](=O)[O-])C(N)=O.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is VKMVFZNGCGYXKL-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H32N6O5S2/c1-11(2)8-13(21)18(28)24-14(9-12(3)4)19(29)25-15(17(22)27)10-32-33-20-16(26(30)31)6-5-7-23-20/h5-7,11-15H,8-10,21H2,1-4H3,(H2,22,27)(H,24,28)(H,25,29)/t13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

(2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 500.65 g/mol, XLogP of 1.60, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 14583357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).