sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C23H39N4NaO9S — CID 170690112

IUPACsodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H40N4O9S.Na/c1-13(2)11-15(26-22(32)36-23(3,4)5)20(30)27-10-6-7-17(27)19(29)25-16(21(31)37(33,34)35)12-14-8-9-24-18(14)28;/h13-17,21,31H,6-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,32)(H,33,34,35);/q;+1/p-1/t14-,15-,16-,17-,21?;/m0./s1
InChIKeyZJMDAARLCJSSDK-YNQOHEHBSA-M
MW570.64 g/mol
LogP-3.20
Rot. Bonds10

About sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 170690112) has the molecular formula C23H39N4NaO9S and a molecular weight of 570.64 g/mol. Its IUPAC name is sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
PubChem CID170690112
Molecular FormulaC23H39N4NaO9S
Molecular Weight570.64 g/mol
Exact Mass570.23
IUPAC Namesodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H40N4O9S.Na/c1-13(2)11-15(26-22(32)36-23(3,4)5)20(30)27-10-6-7-17(27)19(29)25-16(21(31)37(33,34)35)12-14-8-9-24-18(14)28;/h13-17,21,31H,6-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,32)(H,33,34,35);/q;+1/p-1/t14-,15-,16-,17-,21?;/m0./s1
InChIKeyZJMDAARLCJSSDK-YNQOHEHBSA-M
XLogP-3.20
TPSA194.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 170690112) is sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The InChIKey is ZJMDAARLCJSSDK-YNQOHEHBSA-M. The full InChI is InChI=1S/C23H40N4O9S.Na/c1-13(2)11-15(26-22(32)36-23(3,4)5)20(30)27-10-6-7-17(27)19(29)25-16(21(31)37(33,34)35)12-14-8-9-24-18(14)28;/h13-17,21,31H,6-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,32)(H,33,34,35);/q;+1/p-1/t14-,15-,16-,17-,21?;/m0./s1.
What are the key properties of sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 570.64 g/mol, XLogP of -3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 170690112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).