sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C25H38N3NaO8S — CID 162664844

IUPACsodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H39N3O8S.Na/c1-16(2)12-19(28-24(32)36-15-25(3,4)14-17-8-6-5-7-9-17)22(30)27-20(23(31)37(33,34)35)13-18-10-11-26-21(18)29;/h5-9,16,18-20,23,31H,10-15H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35);/q;+1/p-1/t18-,19-,20-,23?;/m0./s1
InChIKeyBZKBGTZFDGIKJG-SJZJPLIYSA-M
MW563.65 g/mol
LogP-1.73
Rot. Bonds13

About sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 162664844) has the molecular formula C25H38N3NaO8S and a molecular weight of 563.65 g/mol. Its IUPAC name is sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
PubChem CID162664844
Molecular FormulaC25H38N3NaO8S
Molecular Weight563.65 g/mol
Exact Mass563.23
IUPAC Namesodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H39N3O8S.Na/c1-16(2)12-19(28-24(32)36-15-25(3,4)14-17-8-6-5-7-9-17)22(30)27-20(23(31)37(33,34)35)13-18-10-11-26-21(18)29;/h5-9,16,18-20,23,31H,10-15H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35);/q;+1/p-1/t18-,19-,20-,23?;/m0./s1
InChIKeyBZKBGTZFDGIKJG-SJZJPLIYSA-M
XLogP-1.73
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The IUPAC name of sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 162664844) is sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The InChIKey is BZKBGTZFDGIKJG-SJZJPLIYSA-M. The full InChI is InChI=1S/C25H39N3O8S.Na/c1-16(2)12-19(28-24(32)36-15-25(3,4)14-17-8-6-5-7-9-17)22(30)27-20(23(31)37(33,34)35)13-18-10-11-26-21(18)29;/h5-9,16,18-20,23,31H,10-15H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35);/q;+1/p-1/t18-,19-,20-,23?;/m0./s1.
What are the key properties of sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 563.65 g/mol, XLogP of -1.73, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[(2S)-2-[(2,2-dimethyl-3-phenylpropoxy)carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 162664844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).