(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C41H69N6O10PS — CID 10373433

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 10373433) has the molecular formula C41H69N6O10PS and a molecular weight of 869.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10373433
• Molecular Formula: C41H69N6O10PS
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.45
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(CP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C41H69N6O10PS/c1-25(2)21-31(39(53)54)45-35(49)29(18-20-59-11)44-37(51)32-13-12-19-47(32)38(52)34(26(3)4)46-36(50)30(43-33(48)23-42)22-27-14-16-28(17-15-27)24-58(55,56-40(5,6)7)57-41(8,9)10/h14-17,25-26,29-32,34H,12-13,18-24,42H2,1-11H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)(H,53,54)/t29-,30+,31-,32-,34-/m0/s1
• InChIKey: AFKQKEQPMSHEFB-RCABLKMBSA-N
• XLogP: 3.98
• TPSA: 235.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 10373433) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(CP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is AFKQKEQPMSHEFB-RCABLKMBSA-N. The full InChI is InChI=1S/C41H69N6O10PS/c1-25(2)21-31(39(53)54)45-35(49)29(18-20-59-11)44-37(51)32-13-12-19-47(32)38(52)34(26(3)4)46-36(50)30(43-33(48)23-42)22-27-14-16-28(17-15-27)24-58(55,56-40(5,6)7)57-41(8,9)10/h14-17,25-26,29-32,34H,12-13,18-24,42H2,1-11H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)(H,53,54)/t29-,30+,31-,32-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 869.08 g/mol, XLogP of 3.98, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).