(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C27H53N13O6 — CID 155510478

About (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155510478) has the molecular formula C27H53N13O6 and a molecular weight of 655.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 155510478
• Molecular Formula: C27H53N13O6
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.42
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN=C(N)N)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H53N13O6/c28-11-9-18(24(44)40-15-10-20(40)23(43)39-19(25(45)46)8-5-14-37-27(33)34)38-22(42)17(30)7-1-3-12-35-21(41)16(29)6-2-4-13-36-26(31)32/h16-20H,1-15,28-30H2,(H,35,41)(H,38,42)(H,39,43)(H,45,46)(H4,31,32,36)(H4,33,34,37)/t16-,17-,18-,19-,20-/m0/s1
• InChIKey: GOUWVBNCWIJMGY-HVTWWXFQSA-N
• XLogP: -4.57
• TPSA: 351.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155510478) is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN=C(N)N)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is GOUWVBNCWIJMGY-HVTWWXFQSA-N. The full InChI is InChI=1S/C27H53N13O6/c28-11-9-18(24(44)40-15-10-20(40)23(43)39-19(25(45)46)8-5-14-37-27(33)34)38-22(42)17(30)7-1-3-12-35-21(41)16(29)6-2-4-13-36-26(31)32/h16-20H,1-15,28-30H2,(H,35,41)(H,38,42)(H,39,43)(H,45,46)(H4,31,32,36)(H4,33,34,37)/t16-,17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 655.81 g/mol, XLogP of -4.57, 23 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155510478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).