(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C31H44N7O14P — CID 16741187

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 16741187) has the molecular formula C31H44N7O14P and a molecular weight of 769.70 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 16741187
• Molecular Formula: C31H44N7O14P
• Molecular Weight: 769.70 g/mol
• Exact Mass: 769.27
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C31H44N7O14P/c1-16(32)27(44)35-21(15-25(41)42)29(46)36-20(14-17-6-8-18(9-7-17)52-53(49,50)51)28(45)34-19(10-11-24(39)40)30(47)38-13-3-5-23(38)31(48)37-12-2-4-22(37)26(33)43/h6-9,16,19-23H,2-5,10-15,32H2,1H3,(H2,33,43)(H,34,45)(H,35,44)(H,36,46)(H,39,40)(H,41,42)(H2,49,50,51)/t16-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: SQQLPGLHRPWXFQ-HIOPTLFOSA-N
• XLogP: -2.69
• TPSA: 338.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.70
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	9
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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 16741187) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is SQQLPGLHRPWXFQ-HIOPTLFOSA-N. The full InChI is InChI=1S/C31H44N7O14P/c1-16(32)27(44)35-21(15-25(41)42)29(46)36-20(14-17-6-8-18(9-7-17)52-53(49,50)51)28(45)34-19(10-11-24(39)40)30(47)38-13-3-5-23(38)31(48)37-12-2-4-22(37)26(33)43/h6-9,16,19-23H,2-5,10-15,32H2,1H3,(H2,33,43)(H,34,45)(H,35,44)(H,36,46)(H,39,40)(H,41,42)(H2,49,50,51)/t16-,19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 769.70 g/mol, XLogP of -2.69, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 16741187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).