(2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

C21H44N6O4 — CID 88599369

About (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

(2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 88599369) has the molecular formula C21H44N6O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 88599369
• Molecular Formula: C21H44N6O4
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.34
• IUPAC Name: (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
• SMILES: CCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](N)C(C)C
• InChI: InChI=1S/C21H44N6O4/c1-5-7-12-30-20(31-13-8-6-2)16(10-9-11-25-21(23)24)27-17(28)14-26-19(29)18(22)15(3)4/h15-16,18,20H,5-14,22H2,1-4H3,(H,26,29)(H,27,28)(H4,23,24,25)/t16-,18+/m0/s1
• InChIKey: KPOAEWVBBAFHBI-FUHWJXTLSA-N
• XLogP: 0.58
• TPSA: 167.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (CID 88599369) is (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is CCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](N)C(C)C.

What is the InChIKey of (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is KPOAEWVBBAFHBI-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H44N6O4/c1-5-7-12-30-20(31-13-8-6-2)16(10-9-11-25-21(23)24)27-17(28)14-26-19(29)18(22)15(3)4/h15-16,18,20H,5-14,22H2,1-4H3,(H,26,29)(H,27,28)(H4,23,24,25)/t16-,18+/m0/s1.

What are the key properties of (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

(2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 444.62 g/mol, XLogP of 0.58, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 88599369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).