2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid

C23H49N11O7 — CID 89332666

About 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid

2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid (PubChem CID 89332666) has the molecular formula C23H49N11O7 and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid
• PubChem CID: 89332666
• Molecular Formula: C23H49N11O7
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.38
• IUPAC Name: 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid
• SMILES: NCCCC[C@@H](C(=O)NC(CCC(=O)O)C(=O)O)N(C(=O)[C@@H](N)CCCNC(N)N)C(=O)[C@@H](N)CCCNC(N)N
• InChI: InChI=1S/C23H49N11O7/c24-10-2-1-7-16(18(37)33-15(21(40)41)8-9-17(35)36)34(19(38)13(25)5-3-11-31-22(27)28)20(39)14(26)6-4-12-32-23(29)30/h13-16,22-23,31-32H,1-12,24-30H2,(H,33,37)(H,35,36)(H,40,41)/t13-,14-,15?,16-/m0/s1
• InChIKey: IPNHPPJIAWCIIM-OJTCVJSUSA-N
• XLogP: -4.93
• TPSA: 347.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid (CID 89332666) is 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid is NCCCC[C@@H](C(=O)NC(CCC(=O)O)C(=O)O)N(C(=O)[C@@H](N)CCCNC(N)N)C(=O)[C@@H](N)CCCNC(N)N.

What is the InChIKey of 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid?

The InChIKey is IPNHPPJIAWCIIM-OJTCVJSUSA-N. The full InChI is InChI=1S/C23H49N11O7/c24-10-2-1-7-16(18(37)33-15(21(40)41)8-9-17(35)36)34(19(38)13(25)5-3-11-31-22(27)28)20(39)14(26)6-4-12-32-23(29)30/h13-16,22-23,31-32H,1-12,24-30H2,(H,33,37)(H,35,36)(H,40,41)/t13-,14-,15?,16-/m0/s1.

What are the key properties of 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid?

2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid has a molecular weight of 591.72 g/mol, XLogP of -4.93, 23 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 89332666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).