1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

C23H30Cl2N3O6+ — CID 66870018

IUPAC1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(C)C)CCCC1
InChIInChI=1S/C23H29Cl2N3O6/c1-4-33-16-12-17(29)34-21(16)27-23(32)28(10-5-6-11-28)22(31)19(13(2)3)26-20(30)18-14(24)8-7-9-15(18)25/h7-9,13,16,19,21H,4-6,10-12H2,1-3H3,(H-,26,27,30,32)/p+1/t16-,19-,21+/m0/s1
InChIKeyMNPSPTMFJRMSLW-NBHGPNQESA-O
MW515.41 g/mol
LogP3.27
Rot. Bonds7

About 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870018) has the molecular formula C23H30Cl2N3O6+ and a molecular weight of 515.41 g/mol. Its IUPAC name is 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870018
Molecular FormulaC23H30Cl2N3O6+
Molecular Weight515.41 g/mol
Exact Mass514.15
IUPAC Name1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(C)C)CCCC1
InChIInChI=1S/C23H29Cl2N3O6/c1-4-33-16-12-17(29)34-21(16)27-23(32)28(10-5-6-11-28)22(31)19(13(2)3)26-20(30)18-14(24)8-7-9-15(18)25/h7-9,13,16,19,21H,4-6,10-12H2,1-3H3,(H-,26,27,30,32)/p+1/t16-,19-,21+/m0/s1
InChIKeyMNPSPTMFJRMSLW-NBHGPNQESA-O
XLogP3.27
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870018) is 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is CCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(C)C)CCCC1.
What is the InChIKey of 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is MNPSPTMFJRMSLW-NBHGPNQESA-O. The full InChI is InChI=1S/C23H29Cl2N3O6/c1-4-33-16-12-17(29)34-21(16)27-23(32)28(10-5-6-11-28)22(31)19(13(2)3)26-20(30)18-14(24)8-7-9-15(18)25/h7-9,13,16,19,21H,4-6,10-12H2,1-3H3,(H-,26,27,30,32)/p+1/t16-,19-,21+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 515.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).