1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

C25H34ClN4O7+ — CID 66870010

IUPAC1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)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)c2ccc(NC(C)=O)cc2Cl)C(C)C)CCCC1
InChIInChI=1S/C25H33ClN4O7/c1-5-36-19-13-20(32)37-23(19)29-25(35)30(10-6-7-11-30)24(34)21(14(2)3)28-22(33)17-9-8-16(12-18(17)26)27-15(4)31/h8-9,12,14,19,21,23H,5-7,10-11,13H2,1-4H3,(H2-,27,28,29,31,33,35)/p+1/t19-,21-,23+/m0/s1
InChIKeyVYBMCPYFNJPLDD-IEIRFRATSA-O
MW538.02 g/mol
LogP2.58
Rot. Bonds8

About 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870010) has the molecular formula C25H34ClN4O7+ and a molecular weight of 538.02 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870010
Molecular FormulaC25H34ClN4O7+
Molecular Weight538.02 g/mol
Exact Mass537.21
IUPAC Name1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)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)c2ccc(NC(C)=O)cc2Cl)C(C)C)CCCC1
InChIInChI=1S/C25H33ClN4O7/c1-5-36-19-13-20(32)37-23(19)29-25(35)30(10-6-7-11-30)24(34)21(14(2)3)28-22(33)17-9-8-16(12-18(17)26)27-15(4)31/h8-9,12,14,19,21,23H,5-7,10-11,13H2,1-4H3,(H2-,27,28,29,31,33,35)/p+1/t19-,21-,23+/m0/s1
InChIKeyVYBMCPYFNJPLDD-IEIRFRATSA-O
XLogP2.58
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870010) is 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)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-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)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)c2ccc(NC(C)=O)cc2Cl)C(C)C)CCCC1.
What is the InChIKey of 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is VYBMCPYFNJPLDD-IEIRFRATSA-O. The full InChI is InChI=1S/C25H33ClN4O7/c1-5-36-19-13-20(32)37-23(19)29-25(35)30(10-6-7-11-30)24(34)21(14(2)3)28-22(33)17-9-8-16(12-18(17)26)27-15(4)31/h8-9,12,14,19,21,23H,5-7,10-11,13H2,1-4H3,(H2-,27,28,29,31,33,35)/p+1/t19-,21-,23+/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).