(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C40H65N13O14 — CID 24803040

About (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 24803040) has the molecular formula C40H65N13O14 and a molecular weight of 952.04 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 24803040
• Molecular Formula: C40H65N13O14
• Molecular Weight: 952.04 g/mol
• Exact Mass: 951.48
• IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N1CCC1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N1CCC1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C40H65N13O14/c1-19(55)29(42)37(64)52-16-11-25(52)34(61)46-21(6-3-13-45-40(43)44)31(58)49-30(20(2)56)38(65)53-17-12-27(53)36(63)51-15-5-8-26(51)35(62)50-14-4-7-24(50)33(60)48-23(18-54)32(59)47-22(39(66)67)9-10-28(41)57/h19-27,29-30,54-56H,3-18,42H2,1-2H3,(H2,41,57)(H,46,61)(H,47,59)(H,48,60)(H,49,58)(H,66,67)(H4,43,44,45)/t19-,20-,21+,22+,23+,24+,25?,26+,27?,29+,30+/m1/s1
• InChIKey: SYDBRZFPXBRIIV-VIPDHOIASA-N
• XLogP: -7.41
• TPSA: 429.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.04
LogP ≤ 5	-7.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 24803040) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](N)C(=O)N1CCC1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N1CCC1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is SYDBRZFPXBRIIV-VIPDHOIASA-N. The full InChI is InChI=1S/C40H65N13O14/c1-19(55)29(42)37(64)52-16-11-25(52)34(61)46-21(6-3-13-45-40(43)44)31(58)49-30(20(2)56)38(65)53-17-12-27(53)36(63)51-15-5-8-26(51)35(62)50-14-4-7-24(50)33(60)48-23(18-54)32(59)47-22(39(66)67)9-10-28(41)57/h19-27,29-30,54-56H,3-18,42H2,1-2H3,(H2,41,57)(H,46,61)(H,47,59)(H,48,60)(H,49,58)(H,66,67)(H4,43,44,45)/t19-,20-,21+,22+,23+,24+,25?,26+,27?,29+,30+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 952.04 g/mol, XLogP of -7.41, 23 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24803040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).