(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C25H45N6O13P — CID 162880772

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 162880772) has the molecular formula C25H45N6O13P and a molecular weight of 668.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• PubChem CID: 162880772
• Molecular Formula: C25H45N6O13P
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.28
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H45N6O13P/c1-5-12(3)19(27)23(37)31-20(13(4)6-2)24(38)30-16(11-44-45(41,42)43)22(36)28-14(7-9-17(26)32)21(35)29-15(25(39)40)8-10-18(33)34/h12-16,19-20H,5-11,27H2,1-4H3,(H2,26,32)(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,33,34)(H,39,40)(H2,41,42,43)/t12-,13+,14-,15-,16-,19-,20-/m0/s1
• InChIKey: MUMGYSCBSNMHKQ-WGBDHRSASA-N
• XLogP: -2.33
• TPSA: 326.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 162880772) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The InChIKey is MUMGYSCBSNMHKQ-WGBDHRSASA-N. The full InChI is InChI=1S/C25H45N6O13P/c1-5-12(3)19(27)23(37)31-20(13(4)6-2)24(38)30-16(11-44-45(41,42)43)22(36)28-14(7-9-17(26)32)21(35)29-15(25(39)40)8-10-18(33)34/h12-16,19-20H,5-11,27H2,1-4H3,(H2,26,32)(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,33,34)(H,39,40)(H2,41,42,43)/t12-,13+,14-,15-,16-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 668.64 g/mol, XLogP of -2.33, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 162880772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).