(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C39H57N8O16P — CID 11400362

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 11400362) has the molecular formula C39H57N8O16P and a molecular weight of 924.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 11400362
• Molecular Formula: C39H57N8O16P
• Molecular Weight: 924.90 g/mol
• Exact Mass: 924.36
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C39H57N8O16P/c1-21(2)31(44-33(52)25(19-48)42-32(51)23(40)17-22-9-4-3-5-10-22)38(57)47-16-8-13-29(47)37(56)46-15-7-12-28(46)35(54)43-26(20-63-64(60,61)62)36(55)45-14-6-11-27(45)34(53)41-24(39(58)59)18-30(49)50/h3-5,9-10,21,23-29,31,48H,6-8,11-20,40H2,1-2H3,(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,49,50)(H,58,59)(H2,60,61,62)/t23-,24-,25-,26-,27-,28-,29-,31-/m0/s1
• InChIKey: UZBJMFDUSPAEMS-QJSOSHDRSA-N
• XLogP: -3.21
• TPSA: 364.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.90
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 11400362) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is UZBJMFDUSPAEMS-QJSOSHDRSA-N. The full InChI is InChI=1S/C39H57N8O16P/c1-21(2)31(44-33(52)25(19-48)42-32(51)23(40)17-22-9-4-3-5-10-22)38(57)47-16-8-13-29(47)37(56)46-15-7-12-28(46)35(54)43-26(20-63-64(60,61)62)36(55)45-14-6-11-27(45)34(53)41-24(39(58)59)18-30(49)50/h3-5,9-10,21,23-29,31,48H,6-8,11-20,40H2,1-2H3,(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,49,50)(H,58,59)(H2,60,61,62)/t23-,24-,25-,26-,27-,28-,29-,31-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 924.90 g/mol, XLogP of -3.21, 21 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 11400362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).