2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid

C34H55N6O11PS — CID 10440275

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 10440275) has the molecular formula C34H55N6O11PS and a molecular weight of 786.89 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid
• PubChem CID: 10440275
• Molecular Formula: C34H55N6O11PS
• Molecular Weight: 786.89 g/mol
• Exact Mass: 786.34
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid
• SMILES: COP(=O)(OC)Oc1ccc(C[C@H](N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)C(C)C)cc1
• InChI: InChI=1S/C34H55N6O11PS/c1-20(2)17-26(31(44)36-19-28(41)42)38-32(45)25(14-16-53-7)37-33(46)27-9-8-15-40(27)34(47)29(21(3)4)39-30(43)24(35)18-22-10-12-23(13-11-22)51-52(48,49-5)50-6/h10-13,20-21,24-27,29H,8-9,14-19,35H2,1-7H3,(H,36,44)(H,37,46)(H,38,45)(H,39,43)(H,41,42)/t24-,25-,26-,27-,29-/m0/s1
• InChIKey: KNCCVTXTDOPNGC-RRUDZPKISA-N
• XLogP: 1.44
• TPSA: 244.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.89
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 10440275) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid is COP(=O)(OC)Oc1ccc(C[C@H](N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)C(C)C)cc1.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is KNCCVTXTDOPNGC-RRUDZPKISA-N. The full InChI is InChI=1S/C34H55N6O11PS/c1-20(2)17-26(31(44)36-19-28(41)42)38-32(45)25(14-16-53-7)37-33(46)27-9-8-15-40(27)34(47)29(21(3)4)39-30(43)24(35)18-22-10-12-23(13-11-22)51-52(48,49-5)50-6/h10-13,20-21,24-27,29H,8-9,14-19,35H2,1-7H3,(H,36,44)(H,37,46)(H,38,45)(H,39,43)(H,41,42)/t24-,25-,26-,27-,29-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 786.89 g/mol, XLogP of 1.44, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-dimethoxyphosphoryloxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 10440275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).