(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide

C28H53N11O9 — CID 70680056

About (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide

(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide (PubChem CID 70680056) has the molecular formula C28H53N11O9 and a molecular weight of 687.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide
• PubChem CID: 70680056
• Molecular Formula: C28H53N11O9
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.40
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide
• SMILES: C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C28H53N11O9/c1-14(30)23(44)35-18(8-6-12-34-28(32)33)26(47)39-22(16(3)42)27(48)37-17(7-4-5-11-29)24(45)36-19(9-10-21(31)43)25(46)38-20(13-40)15(2)41/h13-20,22,41-42H,4-12,29-30H2,1-3H3,(H2,31,43)(H,35,44)(H,36,45)(H,37,48)(H,38,46)(H,39,47)(H4,32,33,34)/t14-,15+,16+,17-,18-,19-,20+,22-/m0/s1
• InChIKey: LRQCFTZXEFKLDN-XWCJFYAZSA-N
• XLogP: -5.83
• TPSA: 362.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide (CID 70680056) is (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide is C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

The InChIKey is LRQCFTZXEFKLDN-XWCJFYAZSA-N. The full InChI is InChI=1S/C28H53N11O9/c1-14(30)23(44)35-18(8-6-12-34-28(32)33)26(47)39-22(16(3)42)27(48)37-17(7-4-5-11-29)24(45)36-19(9-10-21(31)43)25(46)38-20(13-40)15(2)41/h13-20,22,41-42H,4-12,29-30H2,1-3H3,(H2,31,43)(H,35,44)(H,36,45)(H,37,48)(H,38,46)(H,39,47)(H4,32,33,34)/t14-,15+,16+,17-,18-,19-,20+,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide has a molecular weight of 687.80 g/mol, XLogP of -5.83, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 70680056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).