(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid

C30H43N6O14P — CID 123133744

About (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 123133744) has the molecular formula C30H43N6O14P and a molecular weight of 742.68 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 123133744
• Molecular Formula: C30H43N6O14P
• Molecular Weight: 742.68 g/mol
• Exact Mass: 742.26
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C=O)[C@@H](C)O
• InChI: InChI=1S/C30H43N6O14P/c1-16(27(43)31-14-24(40)36-12-4-5-20(36)15-37)32-30(46)26(17(2)38)35-29(45)23(13-19-6-8-21(9-7-19)50-51(47,48)49)34-28(44)22(33-18(3)39)10-11-25(41)42/h6-9,15-17,20,22-23,26,38H,4-5,10-14H2,1-3H3,(H,31,43)(H,32,46)(H,33,39)(H,34,44)(H,35,45)(H,41,42)(H2,47,48,49)/t16-,17+,20-,22-,23-,26-/m0/s1
• InChIKey: BWWIOWVZGREDAJ-AQPNJBFXSA-N
• XLogP: -2.77
• TPSA: 307.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.68
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid (CID 123133744) is (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C=O)[C@@H](C)O.

What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BWWIOWVZGREDAJ-AQPNJBFXSA-N. The full InChI is InChI=1S/C30H43N6O14P/c1-16(27(43)31-14-24(40)36-12-4-5-20(36)15-37)32-30(46)26(17(2)38)35-29(45)23(13-19-6-8-21(9-7-19)50-51(47,48)49)34-28(44)22(33-18(3)39)10-11-25(41)42/h6-9,15-17,20,22-23,26,38H,4-5,10-14H2,1-3H3,(H,31,43)(H,32,46)(H,33,39)(H,34,44)(H,35,45)(H,41,42)(H2,47,48,49)/t16-,17+,20-,22-,23-,26-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 742.68 g/mol, XLogP of -2.77, 19 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123133744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).