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

C25H47N6O14P — CID 154701466

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

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate (PubChem CID 154701466) has the molecular formula C25H47N6O14P and a molecular weight of 686.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate
• PubChem CID: 154701466
• Molecular Formula: C25H47N6O14P
• Molecular Weight: 686.65 g/mol
• Exact Mass: 686.29
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](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)[C@@H](C)CC.O
• InChI: InChI=1S/C25H45N6O13P.H2O/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);1H2/t12-,13-,14-,15-,16-,19-,20-;/m0./s1
• InChIKey: HLNPXPSBSVNPFX-CHNFVAORSA-N
• XLogP: -3.16
• TPSA: 358.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	-3.16
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,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate (CID 154701466) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate.

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

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

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

The InChIKey is HLNPXPSBSVNPFX-CHNFVAORSA-N. The full InChI is InChI=1S/C25H45N6O13P.H2O/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);1H2/t12-,13-,14-,15-,16-,19-,20-;/m0./s1.

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

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate has a molecular weight of 686.65 g/mol, XLogP of -3.16, 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,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate is sourced from PubChem (CID 154701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).