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

C26H35ClN4O6 — CID 152976053

IUPAC(3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCO[C@@H]1OC(=O)CC1NC(=O)[C@@H]1C2CCC(C2)N1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C26H35ClN4O6/c1-5-36-25-18(12-19(32)37-25)29-23(34)20-13-6-8-15(10-13)31(20)24(35)21(26(2,3)4)30-22(33)14-7-9-17(28)16(27)11-14/h7,9,11,13,15,18,20-21,25H,5-6,8,10,12,28H2,1-4H3,(H,29,34)(H,30,33)/t13?,15?,18?,20-,21?,25+/m0/s1
InChIKeyUTKYVOKCJAJSBF-IVJKDYEMSA-N
MW535.04 g/mol
LogP2.24
Rot. Bonds7

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

(3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 152976053) has the molecular formula C26H35ClN4O6 and a molecular weight of 535.04 g/mol. Its IUPAC name is (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID152976053
Molecular FormulaC26H35ClN4O6
Molecular Weight535.04 g/mol
Exact Mass534.22
IUPAC Name(3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCO[C@@H]1OC(=O)CC1NC(=O)[C@@H]1C2CCC(C2)N1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C26H35ClN4O6/c1-5-36-25-18(12-19(32)37-25)29-23(34)20-13-6-8-15(10-13)31(20)24(35)21(26(2,3)4)30-22(33)14-7-9-17(28)16(27)11-14/h7,9,11,13,15,18,20-21,25H,5-6,8,10,12,28H2,1-4H3,(H,29,34)(H,30,33)/t13?,15?,18?,20-,21?,25+/m0/s1
InChIKeyUTKYVOKCJAJSBF-IVJKDYEMSA-N
XLogP2.24
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 152976053) is (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCO[C@@H]1OC(=O)CC1NC(=O)[C@@H]1C2CCC(C2)N1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.
What is the InChIKey of (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UTKYVOKCJAJSBF-IVJKDYEMSA-N. The full InChI is InChI=1S/C26H35ClN4O6/c1-5-36-25-18(12-19(32)37-25)29-23(34)20-13-6-8-15(10-13)31(20)24(35)21(26(2,3)4)30-22(33)14-7-9-17(28)16(27)11-14/h7,9,11,13,15,18,20-21,25H,5-6,8,10,12,28H2,1-4H3,(H,29,34)(H,30,33)/t13?,15?,18?,20-,21?,25+/m0/s1.
What are the key properties of (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 152976053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).