[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C35H49N6O10P — CID 11578573

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 11578573) has the molecular formula C35H49N6O10P and a molecular weight of 744.78 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 11578573
• Molecular Formula: C35H49N6O10P
• Molecular Weight: 744.78 g/mol
• Exact Mass: 744.32
• IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C35H49N6O10P/c1-21(2)19-29(40-33(45)28(38-23(4)42)20-24-12-14-26(15-13-24)51-52(48,49)50)35(47)41-18-8-11-30(41)34(46)39-27(16-17-31(36)43)32(44)37-22(3)25-9-6-5-7-10-25/h5-7,9-10,12-15,21-22,27-30H,8,11,16-20H2,1-4H3,(H2,36,43)(H,37,44)(H,38,42)(H,39,46)(H,40,45)(H2,48,49,50)/t22-,27-,28-,29-,30-/m0/s1
• InChIKey: NIIYTMJMVQDCAJ-NELKFLMZSA-N
• XLogP: 1.35
• TPSA: 246.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.78
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 11578573) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is NIIYTMJMVQDCAJ-NELKFLMZSA-N. The full InChI is InChI=1S/C35H49N6O10P/c1-21(2)19-29(40-33(45)28(38-23(4)42)20-24-12-14-26(15-13-24)51-52(48,49)50)35(47)41-18-8-11-30(41)34(46)39-27(16-17-31(36)43)32(44)37-22(3)25-9-6-5-7-10-25/h5-7,9-10,12-15,21-22,27-30H,8,11,16-20H2,1-4H3,(H2,36,43)(H,37,44)(H,38,42)(H,39,46)(H,40,45)(H2,48,49,50)/t22-,27-,28-,29-,30-/m0/s1.

What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 744.78 g/mol, XLogP of 1.35, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11578573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).