(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane

C26H37ClN4O6 — CID 157145200

About (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane

(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane (PubChem CID 157145200) has the molecular formula C26H37ClN4O6 and a molecular weight of 537.06 g/mol. Its IUPAC name is (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane.

Molecular Properties

• Compound Name: (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane
• PubChem CID: 157145200
• Molecular Formula: C26H37ClN4O6
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.24
• IUPAC Name: (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane
• SMILES: C.CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1[C@H]2CCC(C2)N1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)C
• InChI: InChI=1S/C25H33ClN4O6.CH4/c1-4-35-25-18(11-19(31)36-25)28-23(33)21-13-5-7-15(9-13)30(21)24(34)20(12(2)3)29-22(32)14-6-8-17(27)16(26)10-14;/h6,8,10,12-13,15,18,20-21,25H,4-5,7,9,11,27H2,1-3H3,(H,28,33)(H,29,32);1H4/t13-,15?,18-,20-,21-,25+;/m0./s1
• InChIKey: AKPVKRIGFHBESW-IDJPKXLLSA-N
• XLogP: 2.49
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane?

The IUPAC name of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane (CID 157145200) is (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane.

What is the SMILES notation for (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane?

The canonical SMILES for (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane is C.CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1[C@H]2CCC(C2)N1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)C.

What is the InChIKey of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane?

The InChIKey is AKPVKRIGFHBESW-IDJPKXLLSA-N. The full InChI is InChI=1S/C25H33ClN4O6.CH4/c1-4-35-25-18(11-19(31)36-25)28-23(33)21-13-5-7-15(9-13)30(21)24(34)20(12(2)3)29-22(32)14-6-8-17(27)16(26)10-14;/h6,8,10,12-13,15,18,20-21,25H,4-5,7,9,11,27H2,1-3H3,(H,28,33)(H,29,32);1H4/t13-,15?,18-,20-,21-,25+;/m0./s1.

What are the key properties of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane?

(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane has a molecular weight of 537.06 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane is sourced from PubChem (CID 157145200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).