(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

C25H36N5O12P — CID 164624082

About (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 164624082) has the molecular formula C25H36N5O12P and a molecular weight of 629.56 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 164624082
• Molecular Formula: C25H36N5O12P
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.21
• IUPAC Name: (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C25H36N5O12P/c1-13(31)21(25(38)30-11-3-4-19(30)24(37)28-17(22(26)35)9-10-20(33)34)29-23(36)18(27-14(2)32)12-15-5-7-16(8-6-15)42-43(39,40)41/h5-8,13,17-19,21,31H,3-4,9-12H2,1-2H3,(H2,26,35)(H,27,32)(H,28,37)(H,29,36)(H,33,34)(H2,39,40,41)/t13-,17+,18+,19+,21+/m1/s1
• InChIKey: QANOFYFCGTYFSE-DWKCJSFCSA-N
• XLogP: -2.10
• TPSA: 274.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 164624082) is (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is QANOFYFCGTYFSE-DWKCJSFCSA-N. The full InChI is InChI=1S/C25H36N5O12P/c1-13(31)21(25(38)30-11-3-4-19(30)24(37)28-17(22(26)35)9-10-20(33)34)29-23(36)18(27-14(2)32)12-15-5-7-16(8-6-15)42-43(39,40)41/h5-8,13,17-19,21,31H,3-4,9-12H2,1-2H3,(H2,26,35)(H,27,32)(H,28,37)(H,29,36)(H,33,34)(H2,39,40,41)/t13-,17+,18+,19+,21+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 629.56 g/mol, XLogP of -2.10, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 164624082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).