(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C28H54N14O6 — CID 155538638

About (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155538638) has the molecular formula C28H54N14O6 and a molecular weight of 682.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 155538638
• Molecular Formula: C28H54N14O6
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.44
• IUPAC Name: (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)NC[C@@H](N)CCCN=C(N)N)C(=O)N1C=CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C28H54N14O6/c29-11-10-19(24(45)42-15-5-9-21(42)23(44)41-20(25(46)47)8-4-14-37-27(34)35)40-22(43)18(31)7-1-2-12-38-28(48)39-16-17(30)6-3-13-36-26(32)33/h5,15,17-21H,1-4,6-14,16,29-31H2,(H,40,43)(H,41,44)(H,46,47)(H4,32,33,36)(H4,34,35,37)(H2,38,39,48)/t17-,18-,19+,20-,21-/m0/s1
• InChIKey: YZXHKJDMXHOWRK-WHZJULEDSA-N
• XLogP: -4.26
• TPSA: 363.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	12
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-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155538638) is (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)NC[C@@H](N)CCCN=C(N)N)C(=O)N1C=CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is YZXHKJDMXHOWRK-WHZJULEDSA-N. The full InChI is InChI=1S/C28H54N14O6/c29-11-10-19(24(45)42-15-5-9-21(42)23(44)41-20(25(46)47)8-4-14-37-27(34)35)40-22(43)18(31)7-1-2-12-38-28(48)39-16-17(30)6-3-13-36-26(32)33/h5,15,17-21H,1-4,6-14,16,29-31H2,(H,40,43)(H,41,44)(H,46,47)(H4,32,33,36)(H4,34,35,37)(H2,38,39,48)/t17-,18-,19+,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 682.83 g/mol, XLogP of -4.26, 23 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155538638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).