(2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide

C22H36N6O5 — CID 10813985

About (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide

(2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 10813985) has the molecular formula C22H36N6O5 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide
• PubChem CID: 10813985
• Molecular Formula: C22H36N6O5
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.27
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide
• SMILES: CC(C)[C@H](N)CN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
• InChI: InChI=1S/C22H36N6O5/c1-12(2)18(23)11-24-19(13(3)4)22(31)26-14(5)20(29)25-15(6)21(30)27-16-7-9-17(10-8-16)28(32)33/h7-10,12-15,18-19,24H,11,23H2,1-6H3,(H,25,29)(H,26,31)(H,27,30)/t14-,15-,18+,19-/m0/s1
• InChIKey: LKFODTLCHBRKJL-SAKMYQHLSA-N
• XLogP: 1.14
• TPSA: 168.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide (CID 10813985) is (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide is CC(C)[C@H](N)CN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

The InChIKey is LKFODTLCHBRKJL-SAKMYQHLSA-N. The full InChI is InChI=1S/C22H36N6O5/c1-12(2)18(23)11-24-19(13(3)4)22(31)26-14(5)20(29)25-15(6)21(30)27-16-7-9-17(10-8-16)28(32)33/h7-10,12-15,18-19,24H,11,23H2,1-6H3,(H,25,29)(H,26,31)(H,27,30)/t14-,15-,18+,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

(2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 464.57 g/mol, XLogP of 1.14, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 10813985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).