(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid

C22H42N10O5 — CID 155518037

About (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 155518037) has the molecular formula C22H42N10O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid
• PubChem CID: 155518037
• Molecular Formula: C22H42N10O5
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.33
• IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid
• SMILES: NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)NC[C@@H](N)CCCN=C(N)N)C(=O)N1CC=C[C@H]1C(=O)O
• InChI: InChI=1S/C22H42N10O5/c23-9-8-16(19(34)32-12-4-7-17(32)20(35)36)31-18(33)15(25)6-1-2-10-29-22(37)30-13-14(24)5-3-11-28-21(26)27/h4,7,14-17H,1-3,5-6,8-13,23-25H2,(H,31,33)(H,35,36)(H4,26,27,28)(H2,29,30,37)/t14-,15-,16-,17-/m0/s1
• InChIKey: DWDXIPMOWZWQOI-QAETUUGQSA-N
• XLogP: -3.15
• TPSA: 270.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid (CID 155518037) is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid is NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)NC[C@@H](N)CCCN=C(N)N)C(=O)N1CC=C[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid?

The InChIKey is DWDXIPMOWZWQOI-QAETUUGQSA-N. The full InChI is InChI=1S/C22H42N10O5/c23-9-8-16(19(34)32-12-4-7-17(32)20(35)36)31-18(33)15(25)6-1-2-10-29-22(37)30-13-14(24)5-3-11-28-21(26)27/h4,7,14-17H,1-3,5-6,8-13,23-25H2,(H,31,33)(H,35,36)(H4,26,27,28)(H2,29,30,37)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid?

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 526.64 g/mol, XLogP of -3.15, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 155518037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).