(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C25H45N10O12P — CID 6082104

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 6082104) has the molecular formula C25H45N10O12P and a molecular weight of 708.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 6082104
• Molecular Formula: C25H45N10O12P
• Molecular Weight: 708.67 g/mol
• Exact Mass: 708.30
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C25H45N10O12P/c1-12(26)19(37)32-15(7-8-18(27)36)21(39)33-14(5-3-9-30-25(28)29)20(38)34-16(11-47-48(44,45)46)22(40)31-13(2)23(41)35-10-4-6-17(35)24(42)43/h12-17H,3-11,26H2,1-2H3,(H2,27,36)(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,42,43)(H4,28,29,30)(H2,44,45,46)/t12-,13-,14-,15-,16-,17-/m0/s1
• InChIKey: UOKQCKCIJOFELB-UYLCUJDWSA-N
• XLogP: -5.20
• TPSA: 374.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 6082104) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UOKQCKCIJOFELB-UYLCUJDWSA-N. The full InChI is InChI=1S/C25H45N10O12P/c1-12(26)19(37)32-15(7-8-18(27)36)21(39)33-14(5-3-9-30-25(28)29)20(38)34-16(11-47-48(44,45)46)22(40)31-13(2)23(41)35-10-4-6-17(35)24(42)43/h12-17H,3-11,26H2,1-2H3,(H2,27,36)(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,42,43)(H4,28,29,30)(H2,44,45,46)/t12-,13-,14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 708.67 g/mol, XLogP of -5.20, 20 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6082104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).